| .. |
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acetaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acetaldehyde_ADC(2.5)_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acetaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acetaldehyde_ADC(2)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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acetaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acetaldehyde_ADC(3)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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acetaldehyde_CC2_aug-cc-pVTZ_addon.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acetaldehyde_CC2_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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acetaldehyde_CC3_6-31+G(d).dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acetaldehyde_CC3_aug-cc-pVDZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acetaldehyde_CC3_aug-cc-pVQZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acetaldehyde_CC3_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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acetaldehyde_CC3_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acetaldehyde_CCSD_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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acetaldehyde_CCSD(T)(a)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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acetaldehyde_CCSDT_6-31+G(d).dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acetaldehyde_CCSDT_aug-cc-pVDZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acetaldehyde_CCSDT_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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acetaldehyde_CIS(D)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acetaldehyde_EOM-MP2_aug-cc-pVTZ.dat
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Fix data for new methods
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2020-11-09 10:53:26 +01:00 |
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acetaldehyde_exp.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acetaldehyde_FCI_aug-cc-pVDZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acetaldehyde_SCS-CC2_aug-cc-pVTZ.dat
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Add missing geometry metadata
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2020-10-27 17:26:26 +01:00 |
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acetaldehyde_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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Some fixes and update on data
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2021-11-03 13:29:12 +01:00 |
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acetaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
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Add missing geometry metadata
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2020-10-27 17:26:26 +01:00 |
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acetaldehyde_SOS-CC2_aug-cc-pVTZ.dat
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Add missing geometry metadata
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2020-10-27 17:26:26 +01:00 |
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acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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acetaldehyde_TBE_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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acetaldehyde_TBE(Full)_CBS.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acetone_ADC(2.5)_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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acetone_ADC(2)_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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acetone_ADC(2)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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acetone_ADC(3)_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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acetone_CC2_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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acetone_CC2_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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acetone_CC3_6-31+G(d).dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acetone_CC3_aug-cc-pVDZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acetone_CC3_aug-cc-pVQZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acetone_CC3_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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acetone_CC3_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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acetone_CC3(Full)_aug-cc-pVQZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acetone_CCSD_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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acetone_CCSD(T)(a)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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acetone_CCSDR(3)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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acetone_CCSDT_6-31+G(d).dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acetone_CCSDT_aug-cc-pVDZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acetone_CCSDT_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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acetone_CCSDT-3_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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acetone_CCSDTQ_6-31+G(d).dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acetone_CIS(D)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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acetone_EOM-MP2_aug-cc-pVTZ.dat
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Fix data for new methods
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2020-11-09 10:53:26 +01:00 |
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acetone_exp.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acetone_FCI_6-31+G(d).dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acetone_NEVPT2_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acetone_SCS-CC2_aug-cc-pVTZ.dat
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Fix data for new methods
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2020-11-09 10:53:26 +01:00 |
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acetone_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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Some fixes and update on data
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2021-11-03 13:29:12 +01:00 |
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acetone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
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Fix data for new methods
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2020-11-09 10:53:26 +01:00 |
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acetone_SOS-CC2_aug-cc-pVTZ.dat
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Fix data for new methods
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2020-11-09 10:53:26 +01:00 |
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acetone_STEOM-CCSD_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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acetone_TBE_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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acetone_TBE(Full)_CBS.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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acetylene_ADC(2.5)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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acetylene_ADC(2)_aug-cc-pVTZ_addon.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acetylene_ADC(2)_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acetylene_ADC(3)_aug-cc-pVTZ_addon.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acetylene_ADC(3)_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acetylene_CC2_aug-cc-pVTZ_addon.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acetylene_CC2_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acetylene_CC3_6-31+G(d).dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acetylene_CC3_aug-cc-pVDZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acetylene_CC3_aug-cc-pVQZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acetylene_CC3_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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acetylene_CC3_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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acetylene_CC3_d-aug-cc-pVQZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acetylene_CC3(Full)_aug-cc-pV5Z.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acetylene_CC3(Full)_aug-cc-pVQZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acetylene_CC3(Full)_d-aug-cc-pV5Z.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acetylene_CC3(Full)_d-aug-cc-pVQZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acetylene_CCSD_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acetylene_CCSD(T)(a)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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acetylene_CCSDR(3)_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acetylene_CCSDT_6-31+G(d).dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acetylene_CCSDT_aug-cc-pVDZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acetylene_CCSDT_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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acetylene_CCSDT-3_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acetylene_CCSDTQ_6-31+G(d).dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acetylene_CCSDTQ_aug-cc-pVDZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acetylene_CIS(D)_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acetylene_CIS(D∞)_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acetylene_EOM-MP2_aug-cc-pVTZ.dat
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Fix data for new methods
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2020-11-09 10:53:26 +01:00 |
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acetylene_exp.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acetylene_FCI_aug-cc-pVDZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acetylene_SCS-CC2_aug-cc-pVTZ.dat
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Add missing geometry metadata
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2020-10-27 17:26:26 +01:00 |
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acetylene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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Some fixes and update on data
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2021-11-03 13:29:12 +01:00 |
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acetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
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Add missing geometry metadata
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2020-10-27 17:26:26 +01:00 |
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acetylene_SOS-CC2_aug-cc-pVTZ.dat
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Add missing geometry metadata
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2020-10-27 17:26:26 +01:00 |
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acetylene_STEOM-CCSD_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acetylene_TBE_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acetylene_TBE(Full)_CBS.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acrolein_ADC(2.5)_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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acrolein_ADC(2)_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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acrolein_ADC(2)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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acrolein_ADC(3)_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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acrolein_CASPT2_6-31+G(d)_double.dat
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Big fix for double and formamide
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2021-11-03 13:29:12 +01:00 |
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acrolein_CASPT2_aug-cc-pVDZ_double.dat
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Big fix for double and formamide
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2021-11-03 13:29:12 +01:00 |
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acrolein_CASPT2_aug-cc-pVQZ_double.dat
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Big fix for double and formamide
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2021-11-03 13:29:12 +01:00 |
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acrolein_CASPT2_aug-cc-pVTZ_double.dat
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Big fix for double and formamide
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2021-11-03 13:29:12 +01:00 |
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acrolein_CC2_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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acrolein_CC2_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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acrolein_CC3_6-31+G(d)_double.dat
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Big fix for double and formamide
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2021-11-03 13:29:12 +01:00 |
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acrolein_CC3_6-31+G(d).dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acrolein_CC3_aug-cc-pVDZ_double.dat
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Big fix for double and formamide
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2021-11-03 13:29:12 +01:00 |
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acrolein_CC3_aug-cc-pVDZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acrolein_CC3_aug-cc-pVQZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acrolein_CC3_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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acrolein_CC3_aug-cc-pVTZ_double.dat
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Big fix for double and formamide
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2021-11-03 13:29:12 +01:00 |
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acrolein_CC3_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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acrolein_CC3(Full)_aug-cc-pVQZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acrolein_CCSD_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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acrolein_CCSD(T)(a)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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acrolein_CCSDR(3)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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acrolein_CCSDT_6-31+G(d).dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acrolein_CCSDT_aug-cc-pVDZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acrolein_CCSDT_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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acrolein_CCSDT-3_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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acrolein_CIS(D)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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acrolein_EOM-MP2_aug-cc-pVTZ.dat
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Fix data for new methods
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2020-11-09 10:53:26 +01:00 |
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acrolein_exp.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acrolein_FCI_6-31+G(d)_double.dat
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Big fix for double and formamide
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2021-11-03 13:29:12 +01:00 |
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acrolein_FCI_6-31+G(d).dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acrolein_MS-CASPT2_6-31+G(d)_double.dat
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Big fix for double and formamide
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2021-11-03 13:29:12 +01:00 |
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acrolein_MS-CASPT2_aug-cc-pVDZ_double.dat
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Big fix for double and formamide
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2021-11-03 13:29:12 +01:00 |
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acrolein_MS-CASPT2_aug-cc-pVQZ_double.dat
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Big fix for double and formamide
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2021-11-03 13:29:12 +01:00 |
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acrolein_MS-CASPT2_aug-cc-pVTZ_double.dat
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Big fix for double and formamide
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2021-11-03 13:29:12 +01:00 |
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acrolein_NEVPT2_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acrolein_PC-NEVPT2_6-31+G(d)_double.dat
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Big fix for double and formamide
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2021-11-03 13:29:12 +01:00 |
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acrolein_PC-NEVPT2_aug-cc-pVDZ_double.dat
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Big fix for double and formamide
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2021-11-03 13:29:12 +01:00 |
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acrolein_PC-NEVPT2_aug-cc-pVQZ_double.dat
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Big fix for double and formamide
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2021-11-03 13:29:12 +01:00 |
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acrolein_PC-NEVPT2_aug-cc-pVTZ_double.dat
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Big fix for double and formamide
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2021-11-03 13:29:12 +01:00 |
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acrolein_SC-NEVPT2_6-31+G(d)_double.dat
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Big fix for double and formamide
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2021-11-03 13:29:12 +01:00 |
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acrolein_SC-NEVPT2_aug-cc-pVDZ_double.dat
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Big fix for double and formamide
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2021-11-03 13:29:12 +01:00 |
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acrolein_SC-NEVPT2_aug-cc-pVQZ_double.dat
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Big fix for double and formamide
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2021-11-03 13:29:12 +01:00 |
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acrolein_SC-NEVPT2_aug-cc-pVTZ_double.dat
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Big fix for double and formamide
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2021-11-03 13:29:12 +01:00 |
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acrolein_SCS-CC2_aug-cc-pVTZ.dat
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Add missing geometry metadata
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2020-10-27 17:26:26 +01:00 |
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acrolein_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
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acrolein_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Add missing geometry metadata
|
2020-10-27 17:26:26 +01:00 |
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acrolein_SOS-CC2_aug-cc-pVTZ.dat
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Add missing geometry metadata
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2020-10-27 17:26:26 +01:00 |
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acrolein_STEOM-CCSD_aug-cc-pVTZ.dat
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Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
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acrolein_TBE_aug-cc-pVTZ_double.dat
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Replace QUEST#2,1 by QUEST#2,0
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2021-11-03 13:29:12 +01:00 |
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acrolein_TBE_aug-cc-pVTZ.dat
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Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
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acrolein_TBE_CBS_double.dat
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Big fix for double and formamide
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2021-11-03 13:29:12 +01:00 |
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acrolein_TBE(Full)_CBS.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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acrolein_XMS-CASPT2_6-31+G(d)_double.dat
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Big fix for double and formamide
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2021-11-03 13:29:12 +01:00 |
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acrolein_XMS-CASPT2_aug-cc-pVDZ_double.dat
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Big fix for double and formamide
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2021-11-03 13:29:12 +01:00 |
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acrolein_XMS-CASPT2_aug-cc-pVQZ_double.dat
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Big fix for double and formamide
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2021-11-03 13:29:12 +01:00 |
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acrolein_XMS-CASPT2_aug-cc-pVTZ_double.dat
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Big fix for double and formamide
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2021-11-03 13:29:12 +01:00 |
|
allyl_RO-CC3_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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allyl_RO-CCSD_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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allyl_U-CCSD_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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aminobenzonitrile_ADC(2.5)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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aminobenzonitrile_ADC(2.5)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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aminobenzonitrile_ADC(2)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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aminobenzonitrile_ADC(2)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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aminobenzonitrile_ADC(3)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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aminobenzonitrile_ADC(3)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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aminobenzonitrile_BSE@HF_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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aminobenzonitrile_BSE@HF_cc-pVTZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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aminobenzonitrile_BSE@PBE0_cc-pVQZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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aminobenzonitrile_BSE@PBE0_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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aminobenzonitrile_CC2_cc-pVQZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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aminobenzonitrile_CC2_cc-pVTZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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aminobenzonitrile_CC3_cc-pVDZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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aminobenzonitrile_CC3_cc-pVQZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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aminobenzonitrile_CC3_cc-pVTZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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aminobenzonitrile_CCSD_aug-cc-pVTZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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aminobenzonitrile_CCSD_cc-pVDZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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aminobenzonitrile_CCSD_cc-pVQZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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aminobenzonitrile_CCSD_cc-pVTZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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aminobenzonitrile_CCSD(T)(a)*_cc-pVQZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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aminobenzonitrile_CCSD(T)(a)*_cc-pVTZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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aminobenzonitrile_CCSDR(3)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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aminobenzonitrile_CCSDR(3)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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aminobenzonitrile_CCSDT_cc-pVDZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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aminobenzonitrile_CCSDT-3_aug-cc-pVTZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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aminobenzonitrile_CCSDT-3_cc-pVDZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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aminobenzonitrile_CCSDT-3_cc-pVQZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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aminobenzonitrile_CCSDT-3_cc-pVTZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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aminobenzonitrile_CIS(D)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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aminobenzonitrile_CIS(D)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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aminobenzonitrile_EOM-MP2_cc-pVQZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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aminobenzonitrile_EOM-MP2_cc-pVTZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
aminobenzonitrile_Exp._Litt..dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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aminobenzonitrile_RPA(D)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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aminobenzonitrile_RPA(D)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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aminobenzonitrile_SOPPA_cc-pVQZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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aminobenzonitrile_SOPPA_cc-pVTZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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aminobenzonitrile_TBE_aug-cc-pVQZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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aminobenzonitrile_TBE_aug-cc-pVTZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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aminobenzonitrile_TBE_cc-pVQZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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aminobenzonitrile_TBE_cc-pVTZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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ammonia_ADC(2.5)_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
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ammonia_ADC(2.5)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
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ammonia_ADC(2)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
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ammonia_ADC(2)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
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ammonia_ADC(3)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
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ammonia_ADC(3)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
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ammonia_CC2_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
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ammonia_CC2_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
ammonia_CC3_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ammonia_CC3_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
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ammonia_CC3_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ammonia_CC3_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
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ammonia_CC3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
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ammonia_CC3_d-aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
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ammonia_CC3_d-aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ammonia_CC3_t-aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ammonia_CC3(Full)_aug-cc-pV5Z.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ammonia_CC3(Full)_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ammonia_CC3(Full)_d-aug-cc-pV5Z.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
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ammonia_CC3(Full)_d-aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ammonia_CC3(Full)_t-aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ammonia_CCSD_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
ammonia_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
ammonia_CCSDR(3)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
ammonia_CCSDT_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ammonia_CCSDT_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ammonia_CCSDT_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ammonia_CCSDT_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
ammonia_CCSDT-3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
ammonia_CCSDTQ_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ammonia_CCSDTQ_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ammonia_CCSDTQP_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ammonia_CIS(D)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
ammonia_CIS(D∞)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ammonia_EOM-MP2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
ammonia_exp.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ammonia_FCI_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ammonia_FCI_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ammonia_SCS-CC2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
ammonia_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
ammonia_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
ammonia_SOS-CC2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
ammonia_STEOM-CCSD_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
ammonia_TBE_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
ammonia_TBE(Full)_CBS.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
aniline_ADC(2.5)_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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aniline_ADC(2.5)_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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aniline_ADC(2)_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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aniline_ADC(2)_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
aniline_ADC(3)_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
aniline_ADC(3)_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
aniline_BSE@HF_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
aniline_BSE@HF_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
aniline_BSE@PBE0_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
aniline_BSE@PBE0_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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aniline_CC2_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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aniline_CC2_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
aniline_CC3_cc-pVDZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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aniline_CC3_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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aniline_CC3_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
aniline_CCSD_aug-cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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aniline_CCSD_cc-pVDZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
aniline_CCSD_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
aniline_CCSD_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
aniline_CCSD(T)(a)*_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
aniline_CCSD(T)(a)*_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
aniline_CCSDR(3)_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
aniline_CCSDR(3)_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
aniline_CCSDT_cc-pVDZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
aniline_CCSDT-3_aug-cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
aniline_CCSDT-3_cc-pVDZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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aniline_CCSDT-3_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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aniline_CCSDT-3_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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aniline_CIS(D)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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aniline_CIS(D)_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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aniline_EOM-MP2_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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aniline_EOM-MP2_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
aniline_Exp._Litt..dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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aniline_RPA(D)_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
aniline_RPA(D)_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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aniline_SOPPA_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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aniline_SOPPA_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
aniline_TBE_aug-cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
aniline_TBE_aug-cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
aniline_TBE_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
aniline_TBE_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
aza-naphthalene_CC2_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
aza-naphthalene_CC3_aug-cc-pVTZ.dat
|
Fix "n.d."
|
2021-11-03 13:29:12 +01:00 |
|
aza-naphthalene_CCSD_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
aza-naphthalene_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
aza-naphthalene_CCSDT-3_aug-cc-pVTZ.dat
|
Fix CCSDT-3 and EOM-MP2 for QUEST#5
|
2020-11-09 16:40:05 +01:00 |
|
aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
aza-naphthalene_EOM-MP2_aug-cc-pVTZ.dat
|
Fix CCSDT-3 and EOM-MP2 for QUEST#5
|
2020-11-09 16:40:05 +01:00 |
|
aza-naphthalene_SCS-CC2_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
aza-naphthalene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
aza-naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
aza-naphthalene_SOS-CC2_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
aza-naphthalene_TBE_aug-cc-pVTZ.dat
|
Fix "n.d."
|
2021-11-03 13:29:12 +01:00 |
|
azulene_ADC(2.5)_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
azulene_ADC(2.5)_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
azulene_ADC(2)_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
azulene_ADC(2)_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
azulene_ADC(3)_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
azulene_ADC(3)_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
azulene_BSE@HF_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
azulene_BSE@HF_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
azulene_BSE@PBE0_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
azulene_BSE@PBE0_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
azulene_CC2_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
azulene_CC2_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
azulene_CC3_cc-pVDZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
azulene_CC3_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
azulene_CC3_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
azulene_CCSD_aug-cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
azulene_CCSD_cc-pVDZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
azulene_CCSD_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
azulene_CCSD_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
azulene_CCSD(T)(a)*_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
azulene_CCSD(T)(a)*_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
azulene_CCSDR(3)_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
azulene_CCSDR(3)_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
azulene_CCSDT_cc-pVDZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
azulene_CCSDT-3_cc-pVDZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
azulene_CCSDT-3_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
azulene_CCSDT-3_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
azulene_CIS(D)_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
azulene_CIS(D)_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
azulene_EOM-MP2_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
azulene_EOM-MP2_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
azulene_Exp._Litt..dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
azulene_RPA(D)_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
azulene_RPA(D)_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
azulene_SOPPA_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
azulene_SOPPA_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
azulene_TBE_aug-cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
azulene_TBE_aug-cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
azulene_TBE_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
azulene_TBE_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
bef_RO-CC3_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
bef_RO-CCSD_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
bef_TBE_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
bef_U-CC3_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
bef_U-CCSD_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
beh_RO-CC3_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
beh_RO-CCSD_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
beh_TBE_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
beh_U-CC3_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
beh_U-CCSD_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
benzene_ADC(2.5)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
benzene_ADC(2)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
benzene_ADC(2)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
benzene_ADC(3)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
benzene_CASPT2_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
benzene_CASPT2_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
benzene_CASPT2_aug-cc-pVQZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
benzene_CASPT2_aug-cc-pVTZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
benzene_CC2_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
benzene_CC2_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
benzene_CC3_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
benzene_CC3_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
benzene_CC3_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
benzene_CC3_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
benzene_CC3_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
benzene_CC3_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
benzene_CC3_aug-cc-pVTZ_double.dat
|
Update QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
benzene_CC3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
benzene_CCSD_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
benzene_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
benzene_CCSDR(3)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
benzene_CCSDT_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
benzene_CCSDT_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
benzene_CCSDT_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
benzene_CCSDT_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
benzene_CCSDT-3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
benzene_CIS(D)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
benzene_EOM-MP2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
benzene_exp.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
benzene_FCI_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
benzene_MS-CASPT2_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
benzene_MS-CASPT2_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
benzene_MS-CASPT2_aug-cc-pVQZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
benzene_MS-CASPT2_aug-cc-pVTZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
benzene_NEVPT2_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
benzene_PC-NEVPT2_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
benzene_PC-NEVPT2_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
benzene_PC-NEVPT2_aug-cc-pVQZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
benzene_PC-NEVPT2_aug-cc-pVTZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
benzene_SC-NEVPT2_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
benzene_SC-NEVPT2_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
benzene_SC-NEVPT2_aug-cc-pVQZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
benzene_SC-NEVPT2_aug-cc-pVTZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
benzene_SCS-CC2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
benzene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
benzene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
benzene_SOS-CC2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
benzene_STEOM-CCSD_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
benzene_TBE_aug-cc-pVTZ_double.dat
|
Replace QUEST#2,1 by QUEST#2,0
|
2021-11-03 13:29:12 +01:00 |
|
benzene_TBE_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
benzene_TBE_CBS_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
benzene_TBE(Full)_CBS.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
benzene_XMS-CASPT2_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
benzene_XMS-CASPT2_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
benzene_XMS-CASPT2_aug-cc-pVQZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
benzene_XMS-CASPT2_aug-cc-pVTZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
benzonitrile_ADC(2.5)_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
benzonitrile_ADC(2.5)_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
benzonitrile_ADC(2)_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
benzonitrile_ADC(2)_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
benzonitrile_ADC(3)_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
benzonitrile_ADC(3)_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
benzonitrile_BSE@HF_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
benzonitrile_BSE@HF_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
benzonitrile_BSE@PBE0_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
benzonitrile_BSE@PBE0_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
benzonitrile_CC2_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
benzonitrile_CC2_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
benzonitrile_CC3_cc-pVDZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
benzonitrile_CC3_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
benzonitrile_CC3_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
benzonitrile_CCSD_aug-cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
benzonitrile_CCSD_cc-pVDZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
benzonitrile_CCSD_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
benzonitrile_CCSD_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
benzonitrile_CCSD(T)(a)*_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
benzonitrile_CCSD(T)(a)*_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
benzonitrile_CCSDR(3)_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
benzonitrile_CCSDR(3)_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
benzonitrile_CCSDT_cc-pVDZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
benzonitrile_CCSDT-3_aug-cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
benzonitrile_CCSDT-3_cc-pVDZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
benzonitrile_CCSDT-3_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
benzonitrile_CCSDT-3_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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benzonitrile_CIS(D)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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benzonitrile_CIS(D)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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benzonitrile_EOM-MP2_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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benzonitrile_EOM-MP2_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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benzonitrile_RPA(D)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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benzonitrile_RPA(D)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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benzonitrile_SOPPA_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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benzonitrile_SOPPA_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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benzonitrile_TBE_aug-cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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benzonitrile_TBE_aug-cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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benzonitrile_TBE_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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benzonitrile_TBE_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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benzoquinone_ADC(2)_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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benzoquinone_ADC(3)_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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benzoquinone_CC2_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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benzoquinone_CC3_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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benzoquinone_CCSD_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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benzoquinone_CCSD(T)(a)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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benzoquinone_CCSDT-3_aug-cc-pVTZ.dat
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Fix CCSDT-3 and EOM-MP2 for QUEST#5
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2020-11-09 16:40:05 +01:00 |
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benzoquinone_CIS(D)_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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benzoquinone_EOM-MP2_aug-cc-pVTZ.dat
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Fix CCSDT-3 and EOM-MP2 for QUEST#5
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2020-11-09 16:40:05 +01:00 |
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benzoquinone_SCS-CC2_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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benzoquinone_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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Some fixes and update on data
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2021-11-03 13:29:12 +01:00 |
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benzoquinone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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benzoquinone_SOS-CC2_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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benzoquinone_TBE_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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benzothiadiazole_ADC(2.5)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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benzothiadiazole_ADC(2.5)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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benzothiadiazole_ADC(2)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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benzothiadiazole_ADC(2)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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benzothiadiazole_ADC(3)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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benzothiadiazole_ADC(3)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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benzothiadiazole_BSE@HF_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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benzothiadiazole_BSE@HF_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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benzothiadiazole_BSE@PBE0_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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benzothiadiazole_BSE@PBE0_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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benzothiadiazole_CC2_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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benzothiadiazole_CC2_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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benzothiadiazole_CC3_cc-pVDZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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benzothiadiazole_CC3_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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benzothiadiazole_CC3_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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benzothiadiazole_CCSD_aug-cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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benzothiadiazole_CCSD_cc-pVDZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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benzothiadiazole_CCSD_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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benzothiadiazole_CCSD_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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benzothiadiazole_CCSD(T)(a)*_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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benzothiadiazole_CCSD(T)(a)*_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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benzothiadiazole_CCSDR(3)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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benzothiadiazole_CCSDR(3)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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benzothiadiazole_CCSDT_cc-pVDZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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benzothiadiazole_CCSDT-3_aug-cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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benzothiadiazole_CCSDT-3_cc-pVDZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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benzothiadiazole_CCSDT-3_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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benzothiadiazole_CCSDT-3_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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benzothiadiazole_CIS(D)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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benzothiadiazole_CIS(D)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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benzothiadiazole_EOM-MP2_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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benzothiadiazole_EOM-MP2_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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benzothiadiazole_Exp._Litt..dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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benzothiadiazole_RPA(D)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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benzothiadiazole_RPA(D)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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benzothiadiazole_SOPPA_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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benzothiadiazole_SOPPA_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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benzothiadiazole_TBE_aug-cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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benzothiadiazole_TBE_aug-cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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benzothiadiazole_TBE_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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benzothiadiazole_TBE_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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beryllium_CASPT2_6-31+G(d)_double.dat
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Big fix for double and formamide
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2021-11-03 13:29:12 +01:00 |
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beryllium_CASPT2_aug-cc-pVDZ_double.dat
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Big fix for double and formamide
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2021-11-03 13:29:12 +01:00 |
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beryllium_CASPT2_aug-cc-pVQZ_double.dat
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Big fix for double and formamide
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2021-11-03 13:29:12 +01:00 |
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beryllium_CASPT2_aug-cc-pVTZ_double.dat
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Big fix for double and formamide
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2021-11-03 13:29:12 +01:00 |
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beryllium_CC3_6-31+G(d)_double.dat
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Big fix for double and formamide
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2021-11-03 13:29:12 +01:00 |
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beryllium_CC3_aug-cc-pVDZ_double.dat
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Big fix for double and formamide
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2021-11-03 13:29:12 +01:00 |
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beryllium_CC3_aug-cc-pVQZ_double.dat
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Big fix for double and formamide
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2021-11-03 13:29:12 +01:00 |
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beryllium_CC3_aug-cc-pVTZ_double.dat
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Update QUEST#2
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2021-11-03 13:29:12 +01:00 |
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beryllium_CCSDT_6-31+G(d)_double.dat
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Big fix for double and formamide
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2021-11-03 13:29:12 +01:00 |
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beryllium_CCSDT_aug-cc-pVDZ_double.dat
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Big fix for double and formamide
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2021-11-03 13:29:12 +01:00 |
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beryllium_CCSDT_aug-cc-pVQZ_double.dat
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Big fix for double and formamide
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2021-11-03 13:29:12 +01:00 |
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beryllium_CCSDT_aug-cc-pVTZ_double.dat
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Update QUEST#2
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2021-11-03 13:29:12 +01:00 |
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beryllium_CCSDTQ_6-31+G(d)_double.dat
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Big fix for double and formamide
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2021-11-03 13:29:12 +01:00 |
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beryllium_CCSDTQ_aug-cc-pVDZ_double.dat
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Big fix for double and formamide
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2021-11-03 13:29:12 +01:00 |
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beryllium_CCSDTQ_aug-cc-pVQZ_double.dat
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Big fix for double and formamide
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2021-11-03 13:29:12 +01:00 |
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beryllium_CCSDTQ_aug-cc-pVTZ_double.dat
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Big fix for double and formamide
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2021-11-03 13:29:12 +01:00 |
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beryllium_FCI_6-31+G(d)_double.dat
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Big fix for double and formamide
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2021-11-03 13:29:12 +01:00 |
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beryllium_FCI_aug-cc-pVDZ_double.dat
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Big fix for double and formamide
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2021-11-03 13:29:12 +01:00 |
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beryllium_FCI_aug-cc-pVQZ_double.dat
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Big fix for double and formamide
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2021-11-03 13:29:12 +01:00 |
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beryllium_NEVPT2_6-31+G(d)_double.dat
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Big fix for double and formamide
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2021-11-03 13:29:12 +01:00 |
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beryllium_NEVPT2_aug-cc-pVDZ_double.dat
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Big fix for double and formamide
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2021-11-03 13:29:12 +01:00 |
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beryllium_NEVPT2_aug-cc-pVQZ_double.dat
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Big fix for double and formamide
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2021-11-03 13:29:12 +01:00 |
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beryllium_NEVPT2_aug-cc-pVTZ_double.dat
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Big fix for double and formamide
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2021-11-03 13:29:12 +01:00 |
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beryllium_TBE_aug-cc-pVTZ_double.dat
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Replace QUEST#2,1 by QUEST#2,0
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2021-11-03 13:29:12 +01:00 |
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beryllium_TBE_CBS_double.dat
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Fix excitation type
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2020-11-09 16:04:25 +01:00 |
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beta-dipeptide_ADC(2.5)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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beta-dipeptide_ADC(2.5)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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beta-dipeptide_ADC(2)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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beta-dipeptide_ADC(2)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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beta-dipeptide_ADC(3)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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beta-dipeptide_ADC(3)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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beta-dipeptide_BSE@HF_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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beta-dipeptide_BSE@HF_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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beta-dipeptide_BSE@PBE0_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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beta-dipeptide_BSE@PBE0_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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beta-dipeptide_CC2_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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beta-dipeptide_CC2_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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beta-dipeptide_CC3_cc-pVDZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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beta-dipeptide_CC3_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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beta-dipeptide_CC3_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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beta-dipeptide_CCSD_cc-pVDZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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beta-dipeptide_CCSD_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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beta-dipeptide_CCSD_cc-pVTZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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beta-dipeptide_CCSD(T)(a)*_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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beta-dipeptide_CCSD(T)(a)*_cc-pVTZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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beta-dipeptide_CCSDR(3)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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beta-dipeptide_CCSDR(3)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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beta-dipeptide_CCSDT_cc-pVDZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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beta-dipeptide_CCSDT-3_cc-pVDZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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beta-dipeptide_CCSDT-3_cc-pVQZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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beta-dipeptide_CCSDT-3_cc-pVTZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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beta-dipeptide_CIS(D)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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beta-dipeptide_CIS(D)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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beta-dipeptide_EOM-MP2_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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beta-dipeptide_EOM-MP2_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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beta-dipeptide_RPA(D)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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beta-dipeptide_RPA(D)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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beta-dipeptide_SOPPA_cc-pVQZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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beta-dipeptide_SOPPA_cc-pVTZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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beta-dipeptide_TBE_cc-pVQZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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beta-dipeptide_TBE_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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bh2_RO-CC3_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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bh2_RO-CCSD_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
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bh2_U-CCSD_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
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butadiene_ADC(2.5)_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
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butadiene_ADC(2.5)_aug-cc-pVTZ_double.dat
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Replace QUEST#2,1 by QUEST#2,0
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2021-11-03 13:29:12 +01:00 |
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butadiene_ADC(2)_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
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butadiene_ADC(2)_aug-cc-pVTZ_double.dat
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Replace QUEST#2,1 by QUEST#2,0
|
2021-11-03 13:29:12 +01:00 |
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butadiene_ADC(2)_aug-cc-pVTZ.dat
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Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
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butadiene_ADC(3)_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
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butadiene_ADC(3)_aug-cc-pVTZ_double.dat
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Replace QUEST#2,1 by QUEST#2,0
|
2021-11-03 13:29:12 +01:00 |
|
butadiene_CASPT2_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
butadiene_CASPT2_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
butadiene_CASPT2_aug-cc-pVQZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
butadiene_CASPT2_aug-cc-pVTZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
butadiene_CC2_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
butadiene_CC2_aug-cc-pVTZ_double.dat
|
Replace QUEST#2,1 by QUEST#2,0
|
2021-11-03 13:29:12 +01:00 |
|
butadiene_CC2_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
butadiene_CC3_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
butadiene_CC3_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
butadiene_CC3_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
butadiene_CC3_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
butadiene_CC3_aug-cc-pVQZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
butadiene_CC3_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
butadiene_CC3_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
butadiene_CC3_aug-cc-pVTZ_double.dat
|
Update QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
butadiene_CC3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
butadiene_CC3_d-aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
butadiene_CC3(Full)_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
butadiene_CCSD_aug-cc-pVTZ_double.dat
|
Replace QUEST#2,1 by QUEST#2,0
|
2021-11-03 13:29:12 +01:00 |
|
butadiene_CCSD_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
butadiene_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
butadiene_CCSD(T)(a)*_aug-cc-pVTZ_double.dat
|
Replace QUEST#2,1 by QUEST#2,0
|
2021-11-03 13:29:12 +01:00 |
|
butadiene_CCSDR(3)_aug-cc-pVTZ_double.dat
|
Replace QUEST#2,1 by QUEST#2,0
|
2021-11-03 13:29:12 +01:00 |
|
butadiene_CCSDR(3)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
butadiene_CCSDT_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
butadiene_CCSDT_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
butadiene_CCSDT_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
butadiene_CCSDT_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
butadiene_CCSDT_aug-cc-pVTZ_double.dat
|
Replace QUEST#2,1 by QUEST#2,0
|
2021-11-03 13:29:12 +01:00 |
|
butadiene_CCSDT_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
butadiene_CCSDT-3_aug-cc-pVTZ_double.dat
|
Replace QUEST#2,1 by QUEST#2,0
|
2021-11-03 13:29:12 +01:00 |
|
butadiene_CCSDT-3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
butadiene_CCSDTQ_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
butadiene_CIS(D)_aug-cc-pVTZ_double.dat
|
Replace QUEST#2,1 by QUEST#2,0
|
2021-11-03 13:29:12 +01:00 |
|
butadiene_CIS(D)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
butadiene_EOM-MP2_aug-cc-pVTZ_double.dat
|
Replace QUEST#2,1 by QUEST#2,0
|
2021-11-03 13:29:12 +01:00 |
|
butadiene_EOM-MP2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
butadiene_exp.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
butadiene_FCI_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
butadiene_FCI_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
butadiene_FCI_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
butadiene_NEVPT2_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
butadiene_PC-NEVPT2_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
butadiene_PC-NEVPT2_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
butadiene_PC-NEVPT2_aug-cc-pVQZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
butadiene_PC-NEVPT2_aug-cc-pVTZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
butadiene_SC-NEVPT2_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
butadiene_SC-NEVPT2_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
butadiene_SC-NEVPT2_aug-cc-pVQZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
butadiene_SC-NEVPT2_aug-cc-pVTZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
butadiene_SCS-CC2_aug-cc-pVTZ_double.dat
|
Replace QUEST#2,1 by QUEST#2,0
|
2021-11-03 13:29:12 +01:00 |
|
butadiene_SCS-CC2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
butadiene_SOS-ADC(2)_[QC]_aug-cc-pVTZ_double.dat
|
Replace QUEST#2,1 by QUEST#2,0
|
2021-11-03 13:29:12 +01:00 |
|
butadiene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
butadiene_SOS-ADC(2)_[TM]_aug-cc-pVTZ_double.dat
|
Replace QUEST#2,1 by QUEST#2,0
|
2021-11-03 13:29:12 +01:00 |
|
butadiene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
butadiene_SOS-CC2_aug-cc-pVTZ_double.dat
|
Replace QUEST#2,1 by QUEST#2,0
|
2021-11-03 13:29:12 +01:00 |
|
butadiene_SOS-CC2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
butadiene_STEOM-CCSD_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
butadiene_TBE_aug-cc-pVTZ_double.dat
|
Replace QUEST#2,1 by QUEST#2,0
|
2021-11-03 13:29:12 +01:00 |
|
butadiene_TBE_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
butadiene_TBE_CBS_double.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
butadiene_TBE(Full)_CBS.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
carbon_dimer_CASPT2_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
carbon_dimer_CASPT2_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
carbon_dimer_CASPT2_aug-cc-pVQZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
carbon_dimer_CASPT2_aug-cc-pVTZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
carbon_dimer_CC3_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
carbon_dimer_CC3_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
carbon_dimer_CC3_aug-cc-pVQZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
carbon_dimer_CC3_aug-cc-pVTZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
carbon_dimer_CCSDT_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
carbon_dimer_CCSDT_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
carbon_dimer_CCSDT_aug-cc-pVQZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
carbon_dimer_CCSDT_aug-cc-pVTZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
carbon_dimer_CCSDTQ_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
carbon_dimer_CCSDTQ_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
carbon_dimer_CCSDTQ_aug-cc-pVTZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
carbon_dimer_CCSDTQP_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
carbon_dimer_CCSDTQP_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
carbon_dimer_FCI_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
carbon_dimer_FCI_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
carbon_dimer_FCI_aug-cc-pVQZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
carbon_dimer_PC-NEVPT2_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
carbon_dimer_PC-NEVPT2_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
carbon_dimer_PC-NEVPT2_aug-cc-pVQZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
carbon_dimer_PC-NEVPT2_aug-cc-pVTZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
carbon_dimer_SC-NEVPT2_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
carbon_dimer_SC-NEVPT2_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
carbon_dimer_SC-NEVPT2_aug-cc-pVQZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
carbon_dimer_SC-NEVPT2_aug-cc-pVTZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
carbon_dimer_TBE_aug-cc-pVTZ_double.dat
|
Update QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
carbon_dimer_TBE_CBS_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
carbon_monoxide_ADC(2.5)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
carbon_monoxide_ADC(2.5)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
carbon_monoxide_ADC(2)_aug-cc-pVTZ_addon.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
carbon_monoxide_ADC(2)_aug-cc-pVTZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
carbon_monoxide_ADC(3)_aug-cc-pVTZ_addon.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
carbon_monoxide_ADC(3)_aug-cc-pVTZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
carbon_monoxide_CC2_aug-cc-pVTZ_addon.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
carbon_monoxide_CC2_aug-cc-pVTZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
carbon_monoxide_CC3_6-31+G(d).dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
carbon_monoxide_CC3_aug-cc-pVDZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
carbon_monoxide_CC3_aug-cc-pVQZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
carbon_monoxide_CC3_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
carbon_monoxide_CC3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
carbon_monoxide_CC3_d-aug-cc-pVQZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
carbon_monoxide_CC3_t-aug-cc-pVQZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
carbon_monoxide_CCSD_aug-cc-pVTZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
carbon_monoxide_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
carbon_monoxide_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
carbon_monoxide_CCSDT_6-31+G(d).dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
carbon_monoxide_CCSDT_aug-cc-pVDZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
carbon_monoxide_CCSDT_aug-cc-pVQZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
carbon_monoxide_CCSDT_aug-cc-pVTZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
carbon_monoxide_CCSDT-3_aug-cc-pVTZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
carbon_monoxide_CCSDTQ_6-31+G(d).dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
carbon_monoxide_CIS(D∞)_aug-cc-pVTZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
carbon_monoxide_EOM-MP2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
carbon_monoxide_exp.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
carbon_monoxide_FCI_aug-cc-pVDZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
carbon_monoxide_FCI_aug-cc-pVQZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
carbon_monoxide_SCS-CC2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
carbon_monoxide_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
carbon_monoxide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
carbon_monoxide_SOS-CC2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
carbon_monoxide_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
carbon_monoxide_TBE_aug-cc-pVTZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
carbon_monoxide_TBE(Full)_CBS.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
carbon_trimer_CASPT2_6-31+G(d)_double.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
carbon_trimer_CASPT2_aug-cc-pVDZ_double.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
carbon_trimer_CASPT2_aug-cc-pVQZ_double.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
carbon_trimer_CASPT2_aug-cc-pVTZ_double.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
carbon_trimer_CC3_6-31+G(d)_double.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
carbon_trimer_CC3_aug-cc-pVDZ_double.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
carbon_trimer_CC3_aug-cc-pVQZ_double.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
carbon_trimer_CC3_aug-cc-pVTZ_double.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
carbon_trimer_CCSDT_6-31+G(d)_double.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
carbon_trimer_CCSDT_aug-cc-pVDZ_double.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
carbon_trimer_CCSDT_aug-cc-pVQZ_double.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
carbon_trimer_CCSDT_aug-cc-pVTZ_double.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
carbon_trimer_CCSDTQ_6-31+G(d)_double.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
carbon_trimer_CCSDTQ_aug-cc-pVDZ_double.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
carbon_trimer_FCI_6-31+G(d)_double.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
carbon_trimer_FCI_aug-cc-pVDZ_double.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
carbon_trimer_FCI_aug-cc-pVQZ_double.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
carbon_trimer_PC-NEVPT2_6-31+G(d)_double.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
carbon_trimer_PC-NEVPT2_aug-cc-pVDZ_double.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
carbon_trimer_PC-NEVPT2_aug-cc-pVQZ_double.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
carbon_trimer_PC-NEVPT2_aug-cc-pVTZ_double.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
carbon_trimer_SC-NEVPT2_6-31+G(d)_double.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
carbon_trimer_SC-NEVPT2_aug-cc-pVDZ_double.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
carbon_trimer_SC-NEVPT2_aug-cc-pVQZ_double.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
carbon_trimer_SC-NEVPT2_aug-cc-pVTZ_double.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
carbon_trimer_TBE_aug-cc-pVTZ_double.dat
|
Update QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
carbon_trimer_TBE_CBS_double.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
carbonylfluoride_ADC(2.5)_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
carbonylfluoride_ADC(2)_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
carbonylfluoride_ADC(3)_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
carbonylfluoride_CC2_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
carbonylfluoride_CC3_6-31+G(d).dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
carbonylfluoride_CC3_aug-cc-pV5Z.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
carbonylfluoride_CC3_aug-cc-pVDZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
carbonylfluoride_CC3_aug-cc-pVQZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
carbonylfluoride_CC3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
carbonylfluoride_CC3(Full)_aug-cc-pCVQZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
carbonylfluoride_CC3(Full)_aug-cc-pVQZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
carbonylfluoride_CCSD_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
carbonylfluoride_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
carbonylfluoride_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
carbonylfluoride_CCSDT_6-31+G(d).dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
carbonylfluoride_CCSDT_aug-cc-pVDZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
carbonylfluoride_CCSDT_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
carbonylfluoride_CCSDT-3_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
carbonylfluoride_CIS(D)_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
carbonylfluoride_EOM-MP2_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
carbonylfluoride_FCI_aug-cc-pVDZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
carbonylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
carbonylfluoride_SCS-CC2_aug-cc-pVTZ.dat
|
Add missing geometry metadata
|
2020-10-27 17:26:26 +01:00 |
|
carbonylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
carbonylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
carbonylfluoride_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
carbonylfluoride_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Add missing geometry metadata
|
2020-10-27 17:26:26 +01:00 |
|
carbonylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
carbonylfluoride_SOS-CC2_aug-cc-pVTZ.dat
|
Add missing geometry metadata
|
2020-10-27 17:26:26 +01:00 |
|
carbonylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
carbonylfluoride_TBE_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
carbonylfluoride_TBE(Full)_CBS.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
ccl2_ADC(2.5)_aug-cc-pVTZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
ccl2_ADC(2)_aug-cc-pVTZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
ccl2_ADC(3)_aug-cc-pVTZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
ccl2_CC2_aug-cc-pVTZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
ccl2_CC3_6-31+G(d).dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
ccl2_CC3_aug-cc-pV5Z.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
ccl2_CC3_aug-cc-pVDZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
ccl2_CC3_aug-cc-pVQZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
ccl2_CC3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
ccl2_CC3(Full)_aug-cc-pCVQZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
ccl2_CC3(Full)_aug-cc-pVQZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
ccl2_CC3(SC)_aug-cc-pVQZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
ccl2_CCSD_aug-cc-pVTZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
ccl2_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
ccl2_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
ccl2_CCSDT_6-31+G(d).dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
ccl2_CCSDT_aug-cc-pVDZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
ccl2_CCSDT_aug-cc-pVTZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
ccl2_CCSDT-3_aug-cc-pVTZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
ccl2_CCSDTQ_6-31+G(d).dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
ccl2_CIS(D)_aug-cc-pVTZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
ccl2_EOM-MP2_aug-cc-pVTZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
ccl2_FCI_aug-cc-pVDZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
ccl2_SCS-CC2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
ccl2_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
ccl2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
ccl2_SOS-CC2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
ccl2_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
ccl2_TBE_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
ccl2_TBE(Full)_CBS.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
cclf_ADC(2.5)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cclf_ADC(2)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cclf_ADC(3)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cclf_CC2_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cclf_CC3_6-31+G(d).dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
cclf_CC3_aug-cc-pV5Z.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
cclf_CC3_aug-cc-pVDZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
cclf_CC3_aug-cc-pVQZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
cclf_CC3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cclf_CC3(Full)_aug-cc-pCVQZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
cclf_CC3(Full)_aug-cc-pVQZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
cclf_CC3(SC)_aug-cc-pVQZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
cclf_CCSD_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cclf_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cclf_CCSDR(3)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cclf_CCSDT_6-31+G(d).dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
cclf_CCSDT_aug-cc-pVDZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
cclf_CCSDT_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cclf_CCSDT-3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cclf_CCSDTQ_6-31+G(d).dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
cclf_CIS(D)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cclf_EOM-MP2_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cclf_FCI_aug-cc-pVDZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
cclf_FCI_aug-cc-pVTZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
cclf_SCS-CC2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
cclf_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
cclf_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
cclf_SOS-CC2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
cclf_STEOM-CCSD_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cclf_TBE_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cclf_TBE(Full)_CBS.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
cf2_ADC(2.5)_aug-cc-pVTZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
cf2_ADC(2)_aug-cc-pVTZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
cf2_ADC(3)_aug-cc-pVTZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
cf2_CC2_aug-cc-pVTZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
cf2_CC3_6-31+G(d).dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
cf2_CC3_aug-cc-pV5Z.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
cf2_CC3_aug-cc-pVDZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
cf2_CC3_aug-cc-pVQZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
cf2_CC3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cf2_CC3(Full)_aug-cc-pCVQZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
cf2_CC3(Full)_aug-cc-pVQZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
cf2_CCSD_aug-cc-pVTZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
cf2_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cf2_CCSDR(3)_aug-cc-pVTZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
cf2_CCSDT_6-31+G(d).dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
cf2_CCSDT_aug-cc-pVDZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
cf2_CCSDT_aug-cc-pVTZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
cf2_CCSDT-3_aug-cc-pVTZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
cf2_CCSDTQ_6-31+G(d).dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
cf2_CCSDTQ_aug-cc-pVDZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
cf2_CIS(D)_aug-cc-pVTZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
cf2_EOM-MP2_aug-cc-pVTZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
cf2_FCI_aug-cc-pVDZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
cf2_SCS-CC2_aug-cc-pVTZ.dat
|
Merge branch 'newDataOldQuest' of git.irsamc.ups-tlse.fr:mveril/exdatabaseLCPQ into newDataOldQuest
|
2020-10-27 17:26:32 +01:00 |
|
cf2_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
cf2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Merge branch 'newDataOldQuest' of git.irsamc.ups-tlse.fr:mveril/exdatabaseLCPQ into newDataOldQuest
|
2020-10-27 17:26:32 +01:00 |
|
cf2_SOS-CC2_aug-cc-pVTZ.dat
|
Merge branch 'newDataOldQuest' of git.irsamc.ups-tlse.fr:mveril/exdatabaseLCPQ into newDataOldQuest
|
2020-10-27 17:26:32 +01:00 |
|
cf2_STEOM-CCSD_aug-cc-pVTZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
cf2_TBE_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cf2_TBE(Full)_CBS.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
ch3_RO-CC3_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ch3_RO-CCSD_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ch3_TBE_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ch3_U-CC3_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ch3_U-CCSD_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ch_RO-CCSD_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cn_RO-CC3_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cn_RO-CCSD_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cn_U-CC3_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cn_U-CCSD_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cno_RO-CC3_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cno_RO-CCSD_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cno_TBE_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cno_U-CC3_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cno_U-CCSD_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
co+_RO-CC3_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
co+_RO-CCSD_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
co+_TBE_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
co+_U-CC3_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
co+_U-CCSD_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyanoacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyanoacetylene_CC2_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyanoacetylene_CC2_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyanoacetylene_CC3_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyanoacetylene_CC3_aug-cc-pV5Z.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyanoacetylene_CC3_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyanoacetylene_CC3_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyanoacetylene_CC3_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyanoacetylene_CC3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyanoacetylene_CC3_d-aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyanoacetylene_CC3(Full)_d-aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyanoacetylene_CCSD_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyanoacetylene_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyanoacetylene_CCSDT_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyanoacetylene_CCSDT_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyanoacetylene_CCSDT_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyanoacetylene_CCSDTQ_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyanoacetylene_EOM-MP2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
cyanoacetylene_exp.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyanoacetylene_FCI_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyanoacetylene_FCI_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyanoacetylene_SCS-CC2_aug-cc-pVTZ.dat
|
Add missing geometry metadata
|
2020-10-27 17:26:26 +01:00 |
|
cyanoacetylene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
cyanoacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Add missing geometry metadata
|
2020-10-27 17:26:26 +01:00 |
|
cyanoacetylene_SOS-CC2_aug-cc-pVTZ.dat
|
Add missing geometry metadata
|
2020-10-27 17:26:26 +01:00 |
|
cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyanoacetylene_TBE_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyanoacetylene_TBE(Full)_CBS.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyanoformaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyanoformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyanoformaldehyde_ADC(2)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyanoformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyanoformaldehyde_CC2_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyanoformaldehyde_CC2_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyanoformaldehyde_CC3_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyanoformaldehyde_CC3_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyanoformaldehyde_CC3_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyanoformaldehyde_CC3_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyanoformaldehyde_CC3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyanoformaldehyde_CC3_d-aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyanoformaldehyde_CC3(Full)_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyanoformaldehyde_CCSD_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyanoformaldehyde_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyanoformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyanoformaldehyde_CCSDT_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyanoformaldehyde_CCSDT_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyanoformaldehyde_CCSDT-3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyanoformaldehyde_CIS(D)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyanoformaldehyde_EOM-MP2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
cyanoformaldehyde_exp.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyanoformaldehyde_FCI_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyanoformaldehyde_NEVPT2_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyanoformaldehyde_SCS-CC2_aug-cc-pVTZ.dat
|
Add missing geometry metadata
|
2020-10-27 17:26:26 +01:00 |
|
cyanoformaldehyde_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
cyanoformaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Add missing geometry metadata
|
2020-10-27 17:26:26 +01:00 |
|
cyanoformaldehyde_SOS-CC2_aug-cc-pVTZ.dat
|
Add missing geometry metadata
|
2020-10-27 17:26:26 +01:00 |
|
cyanoformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyanoformaldehyde_TBE_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyanoformaldehyde_TBE(Full)_CBS.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyanogen_ADC(2.5)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
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cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
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cyanogen_ADC(2)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
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cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
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cyanogen_CC2_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyanogen_CC2_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyanogen_CC3_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyanogen_CC3_aug-cc-pV5Z.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyanogen_CC3_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyanogen_CC3_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyanogen_CC3_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyanogen_CC3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyanogen_CC3_d-aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyanogen_CC3(Full)_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyanogen_CCSD_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
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cyanogen_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
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cyanogen_CCSDR(3)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyanogen_CCSDT_6-31+G(d).dat
|
Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
|
cyanogen_CCSDT_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyanogen_CCSDT_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyanogen_CCSDT-3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyanogen_CCSDTQ_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
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cyanogen_CCSDTQ_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyanogen_CIS(D)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyanogen_EOM-MP2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
cyanogen_exp.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyanogen_FCI_6-31+G(d).dat
|
Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
|
cyanogen_FCI_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyanogen_SCS-CC2_aug-cc-pVTZ.dat
|
Add missing geometry metadata
|
2020-10-27 17:26:26 +01:00 |
|
cyanogen_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
cyanogen_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Add missing geometry metadata
|
2020-10-27 17:26:26 +01:00 |
|
cyanogen_SOS-CC2_aug-cc-pVTZ.dat
|
Add missing geometry metadata
|
2020-10-27 17:26:26 +01:00 |
|
cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyanogen_TBE_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyanogen_TBE(Full)_CBS.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
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cyclopentadiene_ADC(2.5)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyclopentadiene_ADC(2)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyclopentadiene_ADC(2)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyclopentadiene_ADC(3)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyclopentadiene_CC2_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyclopentadiene_CC2_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyclopentadiene_CC3_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopentadiene_CC3_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopentadiene_CC3_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopentadiene_CC3_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyclopentadiene_CC3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyclopentadiene_CCSD_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyclopentadiene_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyclopentadiene_CCSDR(3)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyclopentadiene_CCSDT_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopentadiene_CCSDT_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopentadiene_CCSDT_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyclopentadiene_CCSDT-3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyclopentadiene_CIS(D)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyclopentadiene_EOM-MP2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
cyclopentadiene_exp.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopentadiene_NEVPT2_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopentadiene_SCS-CC2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
cyclopentadiene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
cyclopentadiene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
cyclopentadiene_SOS-CC2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
cyclopentadiene_STEOM-CCSD_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyclopentadiene_TBE_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyclopentadiene_TBE(Full)_CBS.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopentadienethione_ADC(2.5)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopentadienethione_ADC(2)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopentadienethione_ADC(3)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopentadienethione_CC2_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopentadienethione_CC3_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopentadienethione_CCSD_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopentadienethione_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyclopentadienethione_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopentadienethione_CCSDT-3_aug-cc-pVTZ.dat
|
Fix CCSDT-3 and EOM-MP2 for QUEST#5
|
2020-11-09 16:40:05 +01:00 |
|
cyclopentadienethione_CIS(D)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopentadienethione_EOM-MP2_aug-cc-pVTZ.dat
|
Fix CCSDT-3 and EOM-MP2 for QUEST#5
|
2020-11-09 16:40:05 +01:00 |
|
cyclopentadienethione_SCS-CC2_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopentadienethione_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
cyclopentadienethione_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopentadienethione_SOS-CC2_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopentadienethione_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopentadienethione_TBE_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat
|
Update and fix QUEST#5 data
|
2020-11-04 15:42:53 +01:00 |
|
cyclopentadienone_ADC(2)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopentadienone_ADC(3)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopentadienone_CC2_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopentadienone_CC3_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopentadienone_CCSD_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopentadienone_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyclopentadienone_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopentadienone_CCSDT-3_aug-cc-pVTZ.dat
|
Fix CCSDT-3 and EOM-MP2 for QUEST#5
|
2020-11-09 16:40:05 +01:00 |
|
cyclopentadienone_CIS(D)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopentadienone_EOM-MP2_aug-cc-pVTZ.dat
|
Fix CCSDT-3 and EOM-MP2 for QUEST#5
|
2020-11-09 16:40:05 +01:00 |
|
cyclopentadienone_SCS-CC2_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopentadienone_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
cyclopentadienone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopentadienone_SOS-CC2_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopentadienone_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopentadienone_TBE_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopropene_ADC(2.5)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyclopropene_ADC(2.5)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopropene_ADC(2)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopropene_ADC(3)_aug-cc-pVTZ_addon.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopropene_ADC(3)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopropene_CC2_aug-cc-pVTZ_addon.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopropene_CC2_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopropene_CC3_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopropene_CC3_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopropene_CC3_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopropene_CC3_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyclopropene_CC3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyclopropene_CC3(Full)_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopropene_CCSD_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopropene_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyclopropene_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopropene_CCSDT_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopropene_CCSDT_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopropene_CCSDT_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyclopropene_CCSDT-3_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopropene_CIS(D)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopropene_EOM-MP2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
cyclopropene_exp.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopropene_FCI_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopropene_SCS-CC2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
cyclopropene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
cyclopropene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
cyclopropene_SOS-CC2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
cyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopropene_TBE_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopropene_TBE(Full)_CBS.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopropenethione_ADC(2.5)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyclopropenethione_ADC(2)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyclopropenethione_ADC(2)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyclopropenethione_ADC(3)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyclopropenethione_CC2_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyclopropenethione_CC2_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyclopropenethione_CC3_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopropenethione_CC3_aug-cc-pV5Z.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopropenethione_CC3_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopropenethione_CC3_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopropenethione_CC3_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyclopropenethione_CC3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyclopropenethione_CC3_d-aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopropenethione_CC3(Full)_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopropenethione_CCSD_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyclopropenethione_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyclopropenethione_CCSDR(3)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyclopropenethione_CCSDT_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopropenethione_CCSDT_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopropenethione_CCSDT_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyclopropenethione_CCSDT-3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyclopropenethione_CCSDTQ_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopropenethione_CIS(D)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyclopropenethione_EOM-MP2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
cyclopropenethione_FCI_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopropenethione_NEVPT2_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopropenethione_SCS-CC2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
cyclopropenethione_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
cyclopropenethione_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
cyclopropenethione_SOS-CC2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
cyclopropenethione_STEOM-CCSD_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyclopropenethione_TBE_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyclopropenethione_TBE(Full)_CBS.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopropenone_ADC(2.5)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyclopropenone_ADC(2)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyclopropenone_ADC(2)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyclopropenone_ADC(3)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyclopropenone_CC2_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyclopropenone_CC2_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyclopropenone_CC3_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopropenone_CC3_aug-cc-pV5Z.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopropenone_CC3_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopropenone_CC3_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopropenone_CC3_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyclopropenone_CC3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyclopropenone_CC3_d-aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopropenone_CC3(Full)_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopropenone_CCSD_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyclopropenone_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyclopropenone_CCSDR(3)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyclopropenone_CCSDT_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopropenone_CCSDT_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopropenone_CCSDT_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyclopropenone_CCSDT-3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyclopropenone_CCSDTQ_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopropenone_CIS(D)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyclopropenone_EOM-MP2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
cyclopropenone_exp.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopropenone_FCI_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopropenone_NEVPT2_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
cyclopropenone_SCS-CC2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
cyclopropenone_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
cyclopropenone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
cyclopropenone_SOS-CC2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
cyclopropenone_STEOM-CCSD_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyclopropenone_TBE_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
cyclopropenone_TBE(Full)_CBS.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
diacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
diacetylene_ADC(2)_aug-cc-pVTZ_addon.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
diacetylene_ADC(2)_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
diacetylene_ADC(3)_aug-cc-pVTZ_addon.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
diacetylene_CC2_aug-cc-pVTZ_addon.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
diacetylene_CC2_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
diacetylene_CC3_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
diacetylene_CC3_aug-cc-pV5Z.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
diacetylene_CC3_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
diacetylene_CC3_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
diacetylene_CC3_aug-cc-pVTZ_addon.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
diacetylene_CC3_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
diacetylene_CC3_d-aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
diacetylene_CC3(Full)_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
diacetylene_CC3(Full)_d-aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
diacetylene_CCSD_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
diacetylene_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
diacetylene_CCSDR(3)_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
diacetylene_CCSDT_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
diacetylene_CCSDT_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
diacetylene_CCSDT_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
diacetylene_CCSDT-3_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
diacetylene_CCSDTQ_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
diacetylene_CCSDTQ_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
diacetylene_CIS(D)_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
diacetylene_EOM-MP2_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
diacetylene_exp.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
diacetylene_FCI_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
diacetylene_FCI_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
diacetylene_NEVPT2_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
diacetylene_SCS-CC2_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
diacetylene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
diacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
diacetylene_SOS-CC2_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
diacetylene_STEOM-CCSD_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
diacetylene_TBE_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
diacetylene_TBE(Full)_CBS.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
diazirine_ADC(2.5)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
diazirine_ADC(2)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
diazirine_ADC(3)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
diazirine_CC2_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
diazirine_CC3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
diazirine_CCSD_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
diazirine_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
diazirine_CCSDR(3)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
diazirine_CCSDT_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
diazirine_CCSDT-3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
diazirine_CIS(D)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
diazirine_EOM-MP2_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
diazirine_SCS-CC2_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
diazirine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
diazirine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
diazirine_SOS-CC2_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
diazirine_STEOM-CCSD_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
diazirine_TBE_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
diazomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
diazomethane_ADC(2.5)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
diazomethane_ADC(2)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
diazomethane_ADC(3)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
diazomethane_CC2_aug-cc-pVTZ_addon.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
diazomethane_CC2_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
diazomethane_CC3_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
diazomethane_CC3_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
diazomethane_CC3_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
diazomethane_CC3_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
diazomethane_CC3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
diazomethane_CC3(Full)_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
diazomethane_CCSD_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
diazomethane_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
diazomethane_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
diazomethane_CCSDT_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
diazomethane_CCSDT_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
diazomethane_CCSDT_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
diazomethane_CCSDT-3_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
diazomethane_CIS(D)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
diazomethane_EOM-MP2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
diazomethane_exp.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
diazomethane_FCI_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
diazomethane_SCS-CC2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
diazomethane_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
diazomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
diazomethane_SOS-CC2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
diazomethane_TBE_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
diazomethane_TBE(Full)_CBS.dat
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Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
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difluorodiazirine_ADC(2.5)_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
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difluorodiazirine_ADC(2)_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
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difluorodiazirine_ADC(3)_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
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difluorodiazirine_CC2_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
difluorodiazirine_CC3_6-31+G(d).dat
|
Fix transition types
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2020-10-16 17:34:32 +02:00 |
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difluorodiazirine_CC3_aug-cc-pVDZ.dat
|
Fix transition types
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2020-10-16 17:34:32 +02:00 |
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difluorodiazirine_CC3_aug-cc-pVQZ.dat
|
Fix transition types
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2020-10-16 17:34:32 +02:00 |
|
difluorodiazirine_CC3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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difluorodiazirine_CCSD_aug-cc-pVTZ.dat
|
Fix transition types
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2020-10-16 17:34:32 +02:00 |
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difluorodiazirine_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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difluorodiazirine_CCSDR(3)_aug-cc-pVTZ.dat
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Fix transition types
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2020-10-16 17:34:32 +02:00 |
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difluorodiazirine_CCSDT_6-31+G(d).dat
|
Fix transition types
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2020-10-16 17:34:32 +02:00 |
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difluorodiazirine_CCSDT_aug-cc-pVDZ.dat
|
Fix transition types
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2020-10-16 17:34:32 +02:00 |
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difluorodiazirine_CCSDT-3_aug-cc-pVTZ.dat
|
Fix transition types
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2020-10-16 17:34:32 +02:00 |
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difluorodiazirine_CIS(D)_aug-cc-pVTZ.dat
|
Fix transition types
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2020-10-16 17:34:32 +02:00 |
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difluorodiazirine_EOM-MP2_aug-cc-pVTZ.dat
|
Fix transition types
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2020-10-16 17:34:32 +02:00 |
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difluorodiazirine_SCS-CC2 [TM]_aug-cc-pVTZ.dat
|
Fix transition types
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2020-10-16 17:34:32 +02:00 |
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difluorodiazirine_SCS-CC2_aug-cc-pVTZ.dat
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Add missing geometry metadata
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2020-10-27 17:26:26 +01:00 |
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difluorodiazirine_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat
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Fix transition types
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2020-10-16 17:34:32 +02:00 |
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difluorodiazirine_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat
|
Fix transition types
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2020-10-16 17:34:32 +02:00 |
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difluorodiazirine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
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difluorodiazirine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Add missing geometry metadata
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2020-10-27 17:26:26 +01:00 |
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difluorodiazirine_SOS-CC2 [TM]_aug-cc-pVTZ.dat
|
Fix transition types
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2020-10-16 17:34:32 +02:00 |
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difluorodiazirine_SOS-CC2_aug-cc-pVTZ.dat
|
Add missing geometry metadata
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2020-10-27 17:26:26 +01:00 |
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difluorodiazirine_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix transition types
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2020-10-16 17:34:32 +02:00 |
|
difluorodiazirine_TBE_aug-cc-pVTZ.dat
|
Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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difluorodiazirine_TBE(Full)_CBS.dat
|
Fix transition types
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2020-10-16 17:34:32 +02:00 |
|
dimethylaminobenzonitrile_ADC(2.5)_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaminobenzonitrile_ADC(2.5)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaminobenzonitrile_ADC(2)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaminobenzonitrile_ADC(2)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaminobenzonitrile_ADC(3)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaminobenzonitrile_ADC(3)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaminobenzonitrile_BSE@HF_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaminobenzonitrile_BSE@HF_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaminobenzonitrile_BSE@PBE0_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaminobenzonitrile_BSE@PBE0_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaminobenzonitrile_CC2_cc-pVQZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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dimethylaminobenzonitrile_CC2_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaminobenzonitrile_CC3_cc-pVDZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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dimethylaminobenzonitrile_CC3_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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dimethylaminobenzonitrile_CC3_cc-pVTZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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dimethylaminobenzonitrile_CCSD_aug-cc-pVTZ.dat
|
Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaminobenzonitrile_CCSD_cc-pVDZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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dimethylaminobenzonitrile_CCSD_cc-pVQZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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dimethylaminobenzonitrile_CCSD_cc-pVTZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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dimethylaminobenzonitrile_CCSD(T)(a)*_cc-pVQZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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dimethylaminobenzonitrile_CCSD(T)(a)*_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaminobenzonitrile_CCSDR(3)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaminobenzonitrile_CCSDR(3)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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dimethylaminobenzonitrile_CCSDT_cc-pVDZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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dimethylaminobenzonitrile_CCSDT-3_cc-pVDZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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dimethylaminobenzonitrile_CCSDT-3_cc-pVQZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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dimethylaminobenzonitrile_CCSDT-3_cc-pVTZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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dimethylaminobenzonitrile_CIS(D)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaminobenzonitrile_CIS(D)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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dimethylaminobenzonitrile_EOM-MP2_cc-pVQZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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dimethylaminobenzonitrile_EOM-MP2_cc-pVTZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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dimethylaminobenzonitrile_Exp._Litt..dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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dimethylaminobenzonitrile_RPA(D)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaminobenzonitrile_RPA(D)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaminobenzonitrile_SOPPA_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaminobenzonitrile_SOPPA_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaminobenzonitrile_TBE_aug-cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaminobenzonitrile_TBE_aug-cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaminobenzonitrile_TBE_cc-pVQZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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dimethylaminobenzonitrile_TBE_cc-pVTZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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dimethylaniline_ADC(2.5)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaniline_ADC(2.5)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaniline_ADC(2)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaniline_ADC(2)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaniline_ADC(3)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaniline_ADC(3)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaniline_BSE@HF_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaniline_BSE@HF_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaniline_BSE@PBE0_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaniline_BSE@PBE0_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaniline_CC2_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaniline_CC2_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaniline_CC3_cc-pVDZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaniline_CC3_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaniline_CC3_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaniline_CCSD_aug-cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaniline_CCSD_cc-pVDZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaniline_CCSD_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaniline_CCSD_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaniline_CCSD(T)(a)*_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaniline_CCSD(T)(a)*_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaniline_CCSDR(3)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaniline_CCSDR(3)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaniline_CCSDT_cc-pVDZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaniline_CCSDT-3_cc-pVDZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaniline_CCSDT-3_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaniline_CCSDT-3_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaniline_CIS(D)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaniline_CIS(D)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaniline_EOM-MP2_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaniline_EOM-MP2_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaniline_Exp._Litt..dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaniline_RPA(D)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaniline_RPA(D)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaniline_SOPPA_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaniline_SOPPA_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaniline_TBE_aug-cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaniline_TBE_aug-cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaniline_TBE_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dimethylaniline_TBE_cc-pVTZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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dinitrogen_ADC(2.5)_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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dinitrogen_ADC(2.5)_aug-cc-pVTZ.dat
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Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
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dinitrogen_ADC(2)_aug-cc-pVTZ_addon.dat
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Fix excitation type
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2020-11-09 16:04:25 +01:00 |
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dinitrogen_ADC(2)_aug-cc-pVTZ.dat
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Fix excitation type
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2020-11-09 16:04:25 +01:00 |
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dinitrogen_ADC(3)_aug-cc-pVTZ_addon.dat
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Fix excitation type
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2020-11-09 16:04:25 +01:00 |
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dinitrogen_ADC(3)_aug-cc-pVTZ.dat
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Fix excitation type
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2020-11-09 16:04:25 +01:00 |
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dinitrogen_CC2_aug-cc-pVTZ_addon.dat
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Fix excitation type
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2020-11-09 16:04:25 +01:00 |
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dinitrogen_CC2_aug-cc-pVTZ.dat
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Fix excitation type
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2020-11-09 16:04:25 +01:00 |
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dinitrogen_CC3_6-31+G(d).dat
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Fix excitation type
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2020-11-09 16:04:25 +01:00 |
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dinitrogen_CC3_aug-cc-pVDZ.dat
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Denis fix
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2020-10-19 18:52:09 +02:00 |
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dinitrogen_CC3_aug-cc-pVQZ.dat
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Denis fix
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2020-10-19 18:52:09 +02:00 |
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dinitrogen_CC3_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
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dinitrogen_CC3_aug-cc-pVTZ.dat
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Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
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dinitrogen_CC3_d-aug-cc-pVQZ.dat
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Denis fix
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2020-10-19 18:52:09 +02:00 |
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dinitrogen_CC3_t-aug-cc-pVQZ.dat
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Denis fix
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2020-10-19 18:52:09 +02:00 |
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dinitrogen_CC3(Full)_aug-cc-pV5Z.dat
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Denis fix
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2020-10-19 18:52:09 +02:00 |
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dinitrogen_CC3(Full)_aug-cc-pVQZ.dat
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Denis fix
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2020-10-19 18:52:09 +02:00 |
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dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat
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Denis fix
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2020-10-19 18:52:09 +02:00 |
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dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat
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Denis fix
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2020-10-19 18:52:09 +02:00 |
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dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat
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Denis fix
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2020-10-19 18:52:09 +02:00 |
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dinitrogen_CCSD_aug-cc-pVTZ.dat
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Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
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dinitrogen_CCSD(T)(a)_aug-cc-pVTZ.dat
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Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
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dinitrogen_CCSDR(3)_aug-cc-pVTZ.dat
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Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
dinitrogen_CCSDT_6-31+G(d).dat
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Fix excitation type
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2020-11-09 16:04:25 +01:00 |
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dinitrogen_CCSDT_aug-cc-pVDZ.dat
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Denis fix
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2020-10-19 18:52:09 +02:00 |
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dinitrogen_CCSDT_aug-cc-pVQZ.dat
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Denis fix
|
2020-10-19 18:52:09 +02:00 |
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dinitrogen_CCSDT_aug-cc-pVTZ.dat
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Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
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dinitrogen_CCSDT-3_aug-cc-pVTZ.dat
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Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
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dinitrogen_CCSDTQ_6-31+G(d).dat
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Fix excitation type
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2020-11-09 16:04:25 +01:00 |
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dinitrogen_CCSDTQ_aug-cc-pVDZ.dat
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Denis fix
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2020-10-19 18:52:09 +02:00 |
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dinitrogen_CCSDTQP_aug-cc-pVDZ.dat
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Denis fix
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2020-10-19 18:52:09 +02:00 |
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dinitrogen_CIS(D)_aug-cc-pVTZ.dat
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Fix excitation type
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2020-11-09 16:04:25 +01:00 |
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dinitrogen_CIS(D∞)_aug-cc-pVTZ.dat
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Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
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dinitrogen_EOM-MP2_aug-cc-pVTZ.dat
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Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
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dinitrogen_exp.dat
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Denis fix
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2020-10-19 18:52:09 +02:00 |
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dinitrogen_FCI_aug-cc-pVDZ.dat
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Denis fix
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2020-10-19 18:52:09 +02:00 |
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dinitrogen_FCI_aug-cc-pVQZ.dat
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Denis fix
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2020-10-19 18:52:09 +02:00 |
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dinitrogen_SCS-CC2_aug-cc-pVTZ.dat
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Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
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dinitrogen_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
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dinitrogen_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
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Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
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dinitrogen_SOS-CC2_aug-cc-pVTZ.dat
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Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
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dinitrogen_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
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dinitrogen_TBE_aug-cc-pVTZ.dat
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Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
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dinitrogen_TBE(Full)_CBS.dat
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Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
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dipeptide_ADC(2.5)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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dipeptide_ADC(2.5)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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dipeptide_ADC(2)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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dipeptide_ADC(2)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dipeptide_ADC(3)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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dipeptide_ADC(3)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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dipeptide_BSE@HF_cc-pVQZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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dipeptide_BSE@HF_cc-pVTZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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dipeptide_BSE@PBE0_cc-pVQZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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dipeptide_BSE@PBE0_cc-pVTZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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dipeptide_CC2_cc-pVQZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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dipeptide_CC2_cc-pVTZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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dipeptide_CC3_cc-pVDZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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dipeptide_CC3_cc-pVQZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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dipeptide_CC3_cc-pVTZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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dipeptide_CCSD_cc-pVDZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dipeptide_CCSD_cc-pVQZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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dipeptide_CCSD_cc-pVTZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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dipeptide_CCSD(T)(a)*_cc-pVQZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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dipeptide_CCSD(T)(a)*_cc-pVTZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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dipeptide_CCSDR(3)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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dipeptide_CCSDR(3)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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dipeptide_CCSDT_cc-pVDZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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dipeptide_CCSDT-3_cc-pVDZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dipeptide_CCSDT-3_cc-pVQZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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dipeptide_CCSDT-3_cc-pVTZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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dipeptide_CIS(D)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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dipeptide_CIS(D)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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dipeptide_EOM-MP2_cc-pVQZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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dipeptide_EOM-MP2_cc-pVTZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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dipeptide_RPA(D)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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dipeptide_RPA(D)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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dipeptide_SOPPA_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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dipeptide_SOPPA_cc-pVTZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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dipeptide_TBE_cc-pVQZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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dipeptide_TBE_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
ethylene_ADC(2.5)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
ethylene_ADC(2.5)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
ethylene_ADC(2)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
ethylene_ADC(2)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ethylene_ADC(3)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
ethylene_ADC(3)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ethylene_CASPT2_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
ethylene_CASPT2_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
ethylene_CASPT2_aug-cc-pVQZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
ethylene_CASPT2_aug-cc-pVTZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
ethylene_CC2_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
ethylene_CC2_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ethylene_CC3_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
ethylene_CC3_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ethylene_CC3_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
ethylene_CC3_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ethylene_CC3_aug-cc-pVQZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
ethylene_CC3_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ethylene_CC3_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
ethylene_CC3_aug-cc-pVTZ_double.dat
|
Update QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
ethylene_CC3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
ethylene_CC3_d-aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ethylene_CC3(Full)_aug-cc-pV5Z.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ethylene_CC3(Full)_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ethylene_CC3(Full)_d-aug-cc-pV5Z.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ethylene_CC3(Full)_d-aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ethylene_CCSD_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ethylene_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
ethylene_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ethylene_CCSDT_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
ethylene_CCSDT_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ethylene_CCSDT_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
ethylene_CCSDT_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ethylene_CCSDT_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ethylene_CCSDT-3_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ethylene_CCSDTQ_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
ethylene_CCSDTQ_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ethylene_CCSDTQ_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
ethylene_CCSDTQ_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ethylene_CCSDTQP_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
ethylene_CIS(D)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ethylene_CIS(D∞)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ethylene_EOM-MP2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
ethylene_exp.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ethylene_FCI_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
ethylene_FCI_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
ethylene_FCI_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ethylene_MS-CASPT2_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
ethylene_MS-CASPT2_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
ethylene_MS-CASPT2_aug-cc-pVQZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
ethylene_MS-CASPT2_aug-cc-pVTZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
ethylene_PC-NEVPT2_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
ethylene_PC-NEVPT2_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
ethylene_PC-NEVPT2_aug-cc-pVQZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
ethylene_PC-NEVPT2_aug-cc-pVTZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
ethylene_SC-NEVPT2_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
ethylene_SC-NEVPT2_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
ethylene_SC-NEVPT2_aug-cc-pVQZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
ethylene_SC-NEVPT2_aug-cc-pVTZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
ethylene_SCS-CC2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
ethylene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
ethylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
ethylene_SOS-CC2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
ethylene_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ethylene_TBE_aug-cc-pVTZ_double.dat
|
Replace QUEST#2,1 by QUEST#2,0
|
2021-11-03 13:29:12 +01:00 |
|
ethylene_TBE_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
ethylene_TBE_CBS_double.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
ethylene_TBE(Full)_CBS.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ethylene_XMS-CASPT2_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
ethylene_XMS-CASPT2_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
ethylene_XMS-CASPT2_aug-cc-pVQZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
ethylene_XMS-CASPT2_aug-cc-pVTZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
f2bo_RO-CC3_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
f2bo_RO-CCSD_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
f2bo_TBE_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
f2bo_U-CC3_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
f2bo_U-CCSD_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
f2bs_RO-CC3_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
f2bs_RO-CCSD_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
f2bs_TBE_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
f2bs_U-CC3_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
f2bs_U-CCSD_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
formaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_ADC(2.5)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_ADC(2)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_ADC(3)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_CASPT2_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_CASPT2_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_CASPT2_aug-cc-pVQZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_CASPT2_aug-cc-pVTZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_CC2_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_CC2_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_CC3_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_CC3_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
formaldehyde_CC3_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_CC3_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
formaldehyde_CC3_aug-cc-pVQZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_CC3_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
formaldehyde_CC3_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_CC3_aug-cc-pVTZ_double.dat
|
Update QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_CC3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_CC3_d-aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
formaldehyde_CC3(Full)_aug-cc-pV5Z.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
formaldehyde_CC3(Full)_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
formaldehyde_CCSD_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_CCSDT_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_CCSDT_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
formaldehyde_CCSDT_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_CCSDT_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
formaldehyde_CCSDT_aug-cc-pVQZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_CCSDT_aug-cc-pVTZ_double.dat
|
Update QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_CCSDT_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_CCSDT-3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_CCSDTQ_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_CCSDTQ_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
formaldehyde_CCSDTQ_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_CCSDTQ_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
formaldehyde_CCSDTQP_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_CIS(D)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
formaldehyde_EOM-MP2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
formaldehyde_exp.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
formaldehyde_FCI_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_FCI_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_FCI_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
formaldehyde_MS-CASPT2_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_MS-CASPT2_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_MS-CASPT2_aug-cc-pVQZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_MS-CASPT2_aug-cc-pVTZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_PC-NEVPT2_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_PC-NEVPT2_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_PC-NEVPT2_aug-cc-pVQZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_PC-NEVPT2_aug-cc-pVTZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_SC-NEVPT2_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_SC-NEVPT2_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_SC-NEVPT2_aug-cc-pVQZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_SC-NEVPT2_aug-cc-pVTZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_SCS-CC2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
formaldehyde_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
formaldehyde_SOS-CC2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_TBE_aug-cc-pVTZ_double.dat
|
Replace QUEST#2,1 by QUEST#2,0
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_TBE_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_TBE_CBS_double.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
formaldehyde_TBE(Full)_CBS.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
formaldehyde_XMS-CASPT2_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_XMS-CASPT2_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_XMS-CASPT2_aug-cc-pVQZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_XMS-CASPT2_aug-cc-pVTZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
formamide_ADC(2.5)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
formamide_ADC(2.5)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
formamide_ADC(2)_aug-cc-pVTZ_addon.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
formamide_ADC(2)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
formamide_ADC(3)_aug-cc-pVTZ_addon.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
formamide_ADC(3)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
formamide_CC2_aug-cc-pVTZ_addon.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
formamide_CC2_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
formamide_CC3_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
formamide_CC3_aug-cc-pVDZ.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
formamide_CC3_aug-cc-pVQZ.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
formamide_CC3_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
formamide_CC3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
formamide_CC3(Full)_aug-cc-pVQZ.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
formamide_CCSD_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
formamide_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
formamide_CCSDR(3)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
formamide_CCSDT_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
formamide_CCSDT_aug-cc-pVDZ.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
formamide_CCSDT_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
formamide_CCSDT-3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
formamide_CIS(D)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
formamide_CIS(D∞)_aug-cc-pVTZ.dat
|
Fix the inversion of 3 and 4 ^1A^\prime of formamide
|
2021-11-03 13:29:12 +01:00 |
|
formamide_EOM-MP2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
formamide_exp.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
formamide_FCI_aug-cc-pVDZ.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
formamide_SCS-CC2_aug-cc-pVTZ.dat
|
Add missing geometry metadata
|
2020-10-27 17:26:26 +01:00 |
|
formamide_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
formamide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Add missing geometry metadata
|
2020-10-27 17:26:26 +01:00 |
|
formamide_SOS-CC2_aug-cc-pVTZ.dat
|
Add missing geometry metadata
|
2020-10-27 17:26:26 +01:00 |
|
formamide_STEOM-CCSD_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
formamide_TBE_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
formamide_TBE(Full)_CBS.dat
|
Fix the inversion of 3 and 4 ^1A^\prime of formamide
|
2021-11-03 13:29:12 +01:00 |
|
formylfluoride_ADC(2.5)_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
formylfluoride_ADC(2)_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
formylfluoride_ADC(3)_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
formylfluoride_CC2_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
formylfluoride_CC3_6-31+G(d).dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
formylfluoride_CC3_aug-cc-pV5Z.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
formylfluoride_CC3_aug-cc-pVDZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
formylfluoride_CC3_aug-cc-pVQZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
formylfluoride_CC3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
formylfluoride_CC3(Full)_aug-cc-pCVQZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
formylfluoride_CC3(Full)_aug-cc-pVQZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
formylfluoride_CCSD_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
formylfluoride_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
formylfluoride_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
formylfluoride_CCSDT_6-31+G(d).dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
formylfluoride_CCSDT_aug-cc-pVDZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
formylfluoride_CCSDT_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
formylfluoride_CCSDT-3_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
formylfluoride_CCSDTQ_6-31+G(d).dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
formylfluoride_CIS(D)_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
formylfluoride_EOM-MP2_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
formylfluoride_FCI_aug-cc-pVDZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
formylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
formylfluoride_SCS-CC2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
formylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
formylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
formylfluoride_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
formylfluoride_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
formylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
formylfluoride_SOS-CC2_aug-cc-pVTZ.dat
|
Add missing geometry metadata
|
2020-10-27 17:26:26 +01:00 |
|
formylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
formylfluoride_TBE_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
formylfluoride_TBE(Full)_CBS.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
furan_ADC(2.5)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
furan_ADC(2)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
furan_ADC(2)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
furan_ADC(3)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
furan_CC2_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
furan_CC2_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
furan_CC3_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
furan_CC3_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
furan_CC3_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
furan_CC3_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
furan_CC3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
furan_CC3(Full)_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
furan_CCSD_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
furan_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
furan_CCSDR(3)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
furan_CCSDT_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
furan_CCSDT_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
furan_CCSDT-3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
furan_CIS(D)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
furan_EOM-MP2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
furan_exp.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
furan_NEVPT2_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
furan_SCS-CC2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
furan_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
furan_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
furan_SOS-CC2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
furan_STEOM-CCSD_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
furan_TBE_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
furan_TBE(Full)_CBS.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
glyoxal_ADC(2.5)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
glyoxal_ADC(2)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
glyoxal_ADC(2)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
glyoxal_ADC(3)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
glyoxal_ADC(3)_aug-cc-pVTZ_double.dat
|
Replace QUEST#2,1 by QUEST#2,0
|
2021-11-03 13:29:12 +01:00 |
|
glyoxal_CASPT2_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
glyoxal_CASPT2_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
glyoxal_CASPT2_aug-cc-pVQZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
glyoxal_CASPT2_aug-cc-pVTZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
glyoxal_CC2_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
glyoxal_CC2_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
glyoxal_CC3_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
glyoxal_CC3_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
glyoxal_CC3_aug-cc-pV5Z.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
glyoxal_CC3_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
glyoxal_CC3_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
glyoxal_CC3_aug-cc-pVQZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
glyoxal_CC3_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
glyoxal_CC3_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
glyoxal_CC3_aug-cc-pVTZ_double.dat
|
Update QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
glyoxal_CC3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
glyoxal_CC3_d-aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
glyoxal_CC3(Full)_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
glyoxal_CCSD_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
glyoxal_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
glyoxal_CCSDR(3)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
glyoxal_CCSDT_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
glyoxal_CCSDT_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
glyoxal_CCSDT_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
glyoxal_CCSDT_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
glyoxal_CCSDT_aug-cc-pVTZ_double.dat
|
Update QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
glyoxal_CCSDT_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
glyoxal_CCSDT-3_aug-cc-pVTZ_double.dat
|
Replace QUEST#2,1 by QUEST#2,0
|
2021-11-03 13:29:12 +01:00 |
|
glyoxal_CCSDT-3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
glyoxal_CCSDTQ_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
glyoxal_CIS(D)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
glyoxal_EOM-MP2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
glyoxal_exp.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
glyoxal_FCI_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
glyoxal_FCI_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
glyoxal_FCI_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
glyoxal_PC-NEVPT2_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
glyoxal_PC-NEVPT2_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
glyoxal_PC-NEVPT2_aug-cc-pVQZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
glyoxal_PC-NEVPT2_aug-cc-pVTZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
glyoxal_SC-NEVPT2_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
glyoxal_SC-NEVPT2_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
glyoxal_SC-NEVPT2_aug-cc-pVQZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
glyoxal_SC-NEVPT2_aug-cc-pVTZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
glyoxal_SCS-CC2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
glyoxal_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
glyoxal_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
glyoxal_SOS-CC2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
glyoxal_STEOM-CCSD_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
glyoxal_TBE_aug-cc-pVTZ_double.dat
|
Replace QUEST#2,1 by QUEST#2,0
|
2021-11-03 13:29:12 +01:00 |
|
glyoxal_TBE_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
glyoxal_TBE_CBS_double.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
glyoxal_TBE(Full)_CBS.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
h2bo_RO-CC3_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
h2bo_RO-CCSD_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
h2bo_TBE_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
h2bo_U-CC3_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
h2bo_U-CCSD_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
h2po_RO-CC3_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
h2po_RO-CCSD_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
h2po_TBE_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
h2po_U-CC3_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
h2po_U-CCSD_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
h2ps_RO-CC3_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
h2ps_RO-CCSD_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
h2ps_TBE_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
h2ps_U-CC3_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
h2ps_U-CCSD_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
hccl_ADC(2.5)_aug-cc-pVTZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hccl_ADC(2)_aug-cc-pVTZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hccl_ADC(3)_aug-cc-pVTZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hccl_CC2_aug-cc-pVTZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hccl_CC3_6-31+G(d).dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hccl_CC3_aug-cc-pV5Z.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hccl_CC3_aug-cc-pVDZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hccl_CC3_aug-cc-pVQZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hccl_CC3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
hccl_CC3(Full)_aug-cc-pCVQZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hccl_CC3(Full)_aug-cc-pVQZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hccl_CC3(SC)_aug-cc-pVQZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hccl_CCSD_aug-cc-pVTZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hccl_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
hccl_CCSDR(3)_aug-cc-pVTZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hccl_CCSDT_6-31+G(d).dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hccl_CCSDT_aug-cc-pVDZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hccl_CCSDT_aug-cc-pVTZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hccl_CCSDT-3_aug-cc-pVTZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hccl_CCSDTQ_6-31+G(d).dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hccl_CCSDTQ_aug-cc-pVDZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hccl_CCSDTQP_6-31+G(d).dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hccl_CIS(D)_aug-cc-pVTZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hccl_EOM-MP2_aug-cc-pVTZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hccl_FCI_aug-cc-pVDZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hccl_SCS-CC2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
hccl_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
hccl_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
hccl_SOS-CC2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
hccl_STEOM-CCSD_aug-cc-pVTZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hccl_TBE_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
hccl_TBE(Full)_CBS.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hcf_ADC(2.5)_aug-cc-pVTZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hcf_ADC(2)_aug-cc-pVTZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hcf_ADC(3)_aug-cc-pVTZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hcf_CC2_aug-cc-pVTZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hcf_CC3_6-31+G(d).dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hcf_CC3_aug-cc-pV5Z.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hcf_CC3_aug-cc-pVDZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hcf_CC3_aug-cc-pVQZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hcf_CC3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
hcf_CC3(Full)_aug-cc-pCVQZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hcf_CC3(Full)_aug-cc-pVQZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hcf_CCSD_aug-cc-pVTZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hcf_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
hcf_CCSDR(3)_aug-cc-pVTZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hcf_CCSDT_6-31+G(d).dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hcf_CCSDT_aug-cc-pVDZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hcf_CCSDT_aug-cc-pVTZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hcf_CCSDT-3_aug-cc-pVTZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hcf_CCSDTQ_6-31+G(d).dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hcf_CCSDTQ_aug-cc-pVDZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hcf_CCSDTQP_6-31+G(d).dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hcf_CIS(D)_aug-cc-pVTZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hcf_EOM-MP2_aug-cc-pVTZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hcf_FCI_aug-cc-pVDZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hcf_SCS-CC2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
hcf_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
hcf_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
hcf_SOS-CC2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
hcf_STEOM-CCSD_aug-cc-pVTZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hcf_TBE_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
hcf_TBE(Full)_CBS.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hco_RO-CC3_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
hco_RO-CCSD_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
hco_TBE_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
hco_U-CC3_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
hco_U-CCSD_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
hcp_ADC(2.5)_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hcp_ADC(2)_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hcp_ADC(3)_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hcp_CC2_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hcp_CC3_6-31+G(d).dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hcp_CC3_aug-cc-pV5Z.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hcp_CC3_aug-cc-pVDZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hcp_CC3_aug-cc-pVQZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hcp_CC3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
hcp_CC3(Full)_aug-cc-pCVQZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hcp_CC3(Full)_aug-cc-pVQZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hcp_CC3(SC)_aug-cc-pVQZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hcp_CCSD_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hcp_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
hcp_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hcp_CCSDT_6-31+G(d).dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hcp_CCSDT_aug-cc-pVDZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hcp_CCSDT_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hcp_CCSDT-3_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hcp_CCSDTQ_6-31+G(d).dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hcp_CCSDTQ_aug-cc-pVDZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hcp_CCSDTQP_6-31+G(d).dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hcp_CIS(D)_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hcp_EOM-MP2_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hcp_FCI_aug-cc-pVDZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hcp_SCS-CC2_aug-cc-pVTZ.dat
|
Add missing geometry metadata
|
2020-10-27 17:26:26 +01:00 |
|
hcp_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
hcp_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Add missing geometry metadata
|
2020-10-27 17:26:26 +01:00 |
|
hcp_SOS-CC2_aug-cc-pVTZ.dat
|
Add missing geometry metadata
|
2020-10-27 17:26:26 +01:00 |
|
hcp_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hcp_TBE_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hcp_TBE(Full)_CBS.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hexatriene_ADC(2.5)_aug-cc-pVTZ_double.dat
|
Replace QUEST#2,1 by QUEST#2,0
|
2021-11-03 13:29:12 +01:00 |
|
hexatriene_ADC(2.5)_aug-cc-pVTZ.dat
|
Update and fix QUEST#5 data
|
2020-11-04 15:42:53 +01:00 |
|
hexatriene_ADC(2)_aug-cc-pVTZ_double.dat
|
Replace QUEST#2,1 by QUEST#2,0
|
2021-11-03 13:29:12 +01:00 |
|
hexatriene_ADC(2)_aug-cc-pVTZ.dat
|
Update and fix QUEST#5 data
|
2020-11-04 15:42:53 +01:00 |
|
hexatriene_ADC(3)_aug-cc-pVTZ_double.dat
|
Replace QUEST#2,1 by QUEST#2,0
|
2021-11-03 13:29:12 +01:00 |
|
hexatriene_ADC(3)_aug-cc-pVTZ.dat
|
Update and fix QUEST#5 data
|
2020-11-04 15:42:53 +01:00 |
|
hexatriene_CASPT2_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
hexatriene_CASPT2_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
hexatriene_CASPT2_aug-cc-pVQZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
hexatriene_CASPT2_aug-cc-pVTZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
hexatriene_CC2_aug-cc-pVTZ_double.dat
|
Replace QUEST#2,1 by QUEST#2,0
|
2021-11-03 13:29:12 +01:00 |
|
hexatriene_CC2_aug-cc-pVTZ.dat
|
Update and fix QUEST#5 data
|
2020-11-04 15:42:53 +01:00 |
|
hexatriene_CC3_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
hexatriene_CC3_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
hexatriene_CC3_aug-cc-pVTZ_double.dat
|
Replace QUEST#2,1 by QUEST#2,0
|
2021-11-03 13:29:12 +01:00 |
|
hexatriene_CC3_aug-cc-pVTZ.dat
|
Update and fix QUEST#5 data
|
2020-11-04 15:42:53 +01:00 |
|
hexatriene_CCSD_aug-cc-pVTZ_double.dat
|
Replace QUEST#2,1 by QUEST#2,0
|
2021-11-03 13:29:12 +01:00 |
|
hexatriene_CCSD_aug-cc-pVTZ.dat
|
Update and fix QUEST#5 data
|
2020-11-04 15:42:53 +01:00 |
|
hexatriene_CCSD(T)(a)_aug-cc-pVTZ_double.dat
|
Replace QUEST#2,1 by QUEST#2,0
|
2021-11-03 13:29:12 +01:00 |
|
hexatriene_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
hexatriene_CCSDR(3)_aug-cc-pVTZ_double.dat
|
Replace QUEST#2,1 by QUEST#2,0
|
2021-11-03 13:29:12 +01:00 |
|
hexatriene_CCSDR(3)_aug-cc-pVTZ.dat
|
Update and fix QUEST#5 data
|
2020-11-04 15:42:53 +01:00 |
|
hexatriene_CCSDT_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
hexatriene_CCSDT-3_aug-cc-pVTZ_double.dat
|
Replace QUEST#2,1 by QUEST#2,0
|
2021-11-03 13:29:12 +01:00 |
|
hexatriene_CCSDT-3_aug-cc-pVTZ.dat
|
Fix CCSDT-3 and EOM-MP2 for QUEST#5
|
2020-11-09 16:40:05 +01:00 |
|
hexatriene_CIS(D)_aug-cc-pVTZ_double.dat
|
Replace QUEST#2,1 by QUEST#2,0
|
2021-11-03 13:29:12 +01:00 |
|
hexatriene_CIS(D)_aug-cc-pVTZ.dat
|
Update and fix QUEST#5 data
|
2020-11-04 15:42:53 +01:00 |
|
hexatriene_EOM-MP2_aug-cc-pVTZ_double.dat
|
Replace QUEST#2,1 by QUEST#2,0
|
2021-11-03 13:29:12 +01:00 |
|
hexatriene_EOM-MP2_aug-cc-pVTZ.dat
|
Fix CCSDT-3 and EOM-MP2 for QUEST#5
|
2020-11-09 16:40:05 +01:00 |
|
hexatriene_PC-NEVPT2_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
hexatriene_PC-NEVPT2_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
hexatriene_PC-NEVPT2_aug-cc-pVQZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
hexatriene_PC-NEVPT2_aug-cc-pVTZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
hexatriene_SC-NEVPT2_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
hexatriene_SC-NEVPT2_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
hexatriene_SC-NEVPT2_aug-cc-pVQZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
hexatriene_SC-NEVPT2_aug-cc-pVTZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
hexatriene_SCS-CC2_aug-cc-pVTZ_double.dat
|
Replace QUEST#2,1 by QUEST#2,0
|
2021-11-03 13:29:12 +01:00 |
|
hexatriene_SCS-CC2_aug-cc-pVTZ.dat
|
Update and fix QUEST#5 data
|
2020-11-04 15:42:53 +01:00 |
|
hexatriene_SOS-ADC(2)_[QC]_aug-cc-pVTZ_double.dat
|
Replace QUEST#2,1 by QUEST#2,0
|
2021-11-03 13:29:12 +01:00 |
|
hexatriene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
hexatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ_double.dat
|
Replace QUEST#2,1 by QUEST#2,0
|
2021-11-03 13:29:12 +01:00 |
|
hexatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Update and fix QUEST#5 data
|
2020-11-04 15:42:53 +01:00 |
|
hexatriene_SOS-CC2_aug-cc-pVTZ_double.dat
|
Replace QUEST#2,1 by QUEST#2,0
|
2021-11-03 13:29:12 +01:00 |
|
hexatriene_SOS-CC2_aug-cc-pVTZ.dat
|
Update and fix QUEST#5 data
|
2020-11-04 15:42:53 +01:00 |
|
hexatriene_STEOM-CCSD_aug-cc-pVTZ.dat
|
Update and fix QUEST#5 data
|
2020-11-04 15:42:53 +01:00 |
|
hexatriene_TBE_aug-cc-pVTZ_double.dat
|
Replace QUEST#2,1 by QUEST#2,0
|
2021-11-03 13:29:12 +01:00 |
|
hexatriene_TBE_aug-cc-pVTZ.dat
|
Update and fix QUEST#5 data
|
2020-11-04 15:42:53 +01:00 |
|
hexatriene_TBE_CBS_double.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
hoc_RO-CC3_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
hoc_RO-CCSD_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
hoc_TBE_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
hoc_U-CC3_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
hoc_U-CCSD_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
hpo_ADC(2.5)_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hpo_ADC(2)_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hpo_ADC(3)_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hpo_CC2_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hpo_CC3_6-31+G(d).dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hpo_CC3_aug-cc-pV5Z.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hpo_CC3_aug-cc-pVDZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hpo_CC3_aug-cc-pVQZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hpo_CC3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
hpo_CC3(Full)_aug-cc-pCVQZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hpo_CC3(Full)_aug-cc-pVQZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hpo_CC3(SC)_aug-cc-pVQZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hpo_CCSD_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hpo_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
hpo_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hpo_CCSDT_6-31+G(d).dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hpo_CCSDT_aug-cc-pVDZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hpo_CCSDT_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hpo_CCSDT-3_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hpo_CCSDTQ_6-31+G(d).dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hpo_CCSDTQ_aug-cc-pVDZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hpo_CCSDTQP_6-31+G(d).dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hpo_CIS(D)_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hpo_EOM-MP2_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hpo_FCI_aug-cc-pVDZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hpo_SCS-CC2_aug-cc-pVTZ.dat
|
Add missing geometry metadata
|
2020-10-27 17:26:26 +01:00 |
|
hpo_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
hpo_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Add missing geometry metadata
|
2020-10-27 17:26:26 +01:00 |
|
hpo_SOS-CC2_aug-cc-pVTZ.dat
|
Add missing geometry metadata
|
2020-10-27 17:26:26 +01:00 |
|
hpo_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hpo_TBE_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
hpo_TBE(Full)_CBS.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hps_ADC(2.5)_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hps_ADC(2)_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hps_ADC(3)_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hps_CC2_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hps_CC3_6-31+G(d).dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hps_CC3_aug-cc-pV5Z.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hps_CC3_aug-cc-pVDZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hps_CC3_aug-cc-pVQZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hps_CC3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
hps_CC3(Full)_aug-cc-pCVQZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hps_CC3(Full)_aug-cc-pVQZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hps_CC3(SC)_aug-cc-pVQZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hps_CCSD_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hps_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
hps_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hps_CCSDT_6-31+G(d).dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hps_CCSDT_aug-cc-pVDZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hps_CCSDT_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hps_CCSDT-3_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hps_CCSDTQ_6-31+G(d).dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hps_CCSDTQ_aug-cc-pVDZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hps_CCSDTQP_6-31+G(d).dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hps_CIS(D)_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hps_EOM-MP2_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hps_FCI_aug-cc-pVDZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hps_SCS-CC2_aug-cc-pVTZ.dat
|
Add missing geometry metadata
|
2020-10-27 17:26:26 +01:00 |
|
hps_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
hps_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Add missing geometry metadata
|
2020-10-27 17:26:26 +01:00 |
|
hps_SOS-CC2_aug-cc-pVTZ.dat
|
Add missing geometry metadata
|
2020-10-27 17:26:26 +01:00 |
|
hps_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hps_TBE_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
hps_TBE(Full)_CBS.dat
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
hsif_ADC(2.5)_aug-cc-pVTZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hsif_ADC(2)_aug-cc-pVTZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hsif_ADC(3)_aug-cc-pVTZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hsif_CC2_aug-cc-pVTZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hsif_CC3_6-31+G(d).dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hsif_CC3_aug-cc-pV5Z.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hsif_CC3_aug-cc-pVDZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hsif_CC3_aug-cc-pVQZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hsif_CC3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
hsif_CC3(Full)_aug-cc-pCVQZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hsif_CC3(Full)_aug-cc-pVQZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hsif_CC3(SC)_aug-cc-pVQZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hsif_CCSD_aug-cc-pVTZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hsif_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
hsif_CCSDR(3)_aug-cc-pVTZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hsif_CCSDT_6-31+G(d).dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hsif_CCSDT_aug-cc-pVDZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hsif_CCSDT_aug-cc-pVTZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hsif_CCSDT-3_aug-cc-pVTZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hsif_CCSDTQ_6-31+G(d).dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hsif_CCSDTQ_aug-cc-pVDZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hsif_CCSDTQP_6-31+G(d).dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hsif_CIS(D)_aug-cc-pVTZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hsif_EOM-MP2_aug-cc-pVTZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hsif_FCI_aug-cc-pVDZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hsif_SCS-CC2_aug-cc-pVTZ.dat
|
Merge branch 'newDataOldQuest' of git.irsamc.ups-tlse.fr:mveril/exdatabaseLCPQ into newDataOldQuest
|
2020-10-27 17:26:32 +01:00 |
|
hsif_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
hsif_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Merge branch 'newDataOldQuest' of git.irsamc.ups-tlse.fr:mveril/exdatabaseLCPQ into newDataOldQuest
|
2020-10-27 17:26:32 +01:00 |
|
hsif_SOS-CC2_aug-cc-pVTZ.dat
|
Merge branch 'newDataOldQuest' of git.irsamc.ups-tlse.fr:mveril/exdatabaseLCPQ into newDataOldQuest
|
2020-10-27 17:26:32 +01:00 |
|
hsif_STEOM-CCSD_aug-cc-pVTZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hsif_TBE_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
hsif_TBE(Full)_CBS.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
hydrogen_chloride_ADC(2.5)_aug-cc-pVTZ_addon.dat
|
Fix CT transition for hydrogen chloride
|
2021-11-12 18:13:52 +01:00 |
|
hydrogen_chloride_ADC(2.5)_aug-cc-pVTZ.dat
|
Fix CT transition for hydrogen chloride
|
2021-11-12 18:13:52 +01:00 |
|
hydrogen_chloride_ADC(2.5)_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
hydrogen_chloride_ADC(2.5)_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
hydrogen_chloride_ADC(2)_aug-cc-pVTZ_addon.dat
|
Fix CT transition for hydrogen chloride
|
2021-11-12 18:13:52 +01:00 |
|
hydrogen_chloride_ADC(2)_aug-cc-pVTZ.dat
|
Fix CT transition for hydrogen chloride
|
2021-11-12 18:13:52 +01:00 |
|
hydrogen_chloride_ADC(2)_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
hydrogen_chloride_ADC(2)_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
hydrogen_chloride_ADC(3)_aug-cc-pVTZ_addon.dat
|
Fix CT transition for hydrogen chloride
|
2021-11-12 18:13:52 +01:00 |
|
hydrogen_chloride_ADC(3)_aug-cc-pVTZ.dat
|
Fix CT transition for hydrogen chloride
|
2021-11-12 18:13:52 +01:00 |
|
hydrogen_chloride_ADC(3)_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
hydrogen_chloride_ADC(3)_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
hydrogen_chloride_BSE@HF_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
hydrogen_chloride_BSE@HF_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
hydrogen_chloride_BSE@PBE0_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
hydrogen_chloride_BSE@PBE0_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
hydrogen_chloride_CC2_aug-cc-pVTZ_addon.dat
|
Fix CT transition for hydrogen chloride
|
2021-11-12 18:13:52 +01:00 |
|
hydrogen_chloride_CC2_aug-cc-pVTZ.dat
|
Fix CT transition for hydrogen chloride
|
2021-11-12 18:13:52 +01:00 |
|
hydrogen_chloride_CC2_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
hydrogen_chloride_CC2_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
hydrogen_chloride_CC3_6-31+G(d).dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
hydrogen_chloride_CC3_aug-cc-pVDZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
hydrogen_chloride_CC3_aug-cc-pVQZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
hydrogen_chloride_CC3_aug-cc-pVTZ_addon.dat
|
Fix CT transition for hydrogen chloride
|
2021-11-12 18:13:52 +01:00 |
|
hydrogen_chloride_CC3_aug-cc-pVTZ.dat
|
Fix CT transition for hydrogen chloride
|
2021-11-12 18:13:52 +01:00 |
|
hydrogen_chloride_CC3_cc-pVDZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
hydrogen_chloride_CC3_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
hydrogen_chloride_CC3_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
hydrogen_chloride_CC3_d-aug-cc-pVQZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
hydrogen_chloride_CC3_d-aug-cc-pVTZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
hydrogen_chloride_CC3_t-aug-cc-pVQZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
hydrogen_chloride_CC3(Full)_aug-cc-pV5Z.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
hydrogen_chloride_CC3(Full)_aug-cc-pVQZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
hydrogen_chloride_CC3(Full)_d-aug-cc-pV5Z.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
hydrogen_chloride_CC3(Full)_d-aug-cc-pVQZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
hydrogen_chloride_CC3(Full)_t-aug-cc-pVQZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
hydrogen_chloride_CCSD_aug-cc-pVTZ_CT.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
hydrogen_chloride_CCSD_aug-cc-pVTZ.dat
|
Fix CT transition for hydrogen chloride
|
2021-11-12 18:13:52 +01:00 |
|
hydrogen_chloride_CCSD_cc-pVDZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
hydrogen_chloride_CCSD_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
hydrogen_chloride_CCSD_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
hydrogen_chloride_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Fix CT transition for hydrogen chloride
|
2021-11-12 18:13:52 +01:00 |
|
hydrogen_chloride_CCSD(T)(a)*_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
hydrogen_chloride_CCSD(T)(a)*_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
hydrogen_chloride_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix CT transition for hydrogen chloride
|
2021-11-12 18:13:52 +01:00 |
|
hydrogen_chloride_CCSDR(3)_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
hydrogen_chloride_CCSDR(3)_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
hydrogen_chloride_CCSDT_6-31+G(d).dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
hydrogen_chloride_CCSDT_aug-cc-pVDZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
hydrogen_chloride_CCSDT_aug-cc-pVQZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat
|
Fix CT transition for hydrogen chloride
|
2021-11-12 18:13:52 +01:00 |
|
hydrogen_chloride_CCSDT_cc-pVDZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
hydrogen_chloride_CCSDT-3_aug-cc-pVTZ_CT.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
hydrogen_chloride_CCSDT-3_aug-cc-pVTZ.dat
|
Fix CT transition for hydrogen chloride
|
2021-11-12 18:13:52 +01:00 |
|
hydrogen_chloride_CCSDT-3_cc-pVDZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
hydrogen_chloride_CCSDT-3_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
hydrogen_chloride_CCSDT-3_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
hydrogen_chloride_CCSDTQ_6-31+G(d).dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
hydrogen_chloride_CCSDTQ_aug-cc-pVDZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
hydrogen_chloride_CCSDTQP_aug-cc-pVDZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
hydrogen_chloride_CIS(D)_aug-cc-pVTZ.dat
|
Fix CT transition for hydrogen chloride
|
2021-11-12 18:13:52 +01:00 |
|
hydrogen_chloride_CIS(D)_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
hydrogen_chloride_CIS(D)_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
hydrogen_chloride_CIS(D∞)_aug-cc-pVTZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
hydrogen_chloride_EOM-MP2_aug-cc-pVTZ.dat
|
Fix CT transition for hydrogen chloride
|
2021-11-12 18:13:52 +01:00 |
|
hydrogen_chloride_EOM-MP2_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
hydrogen_chloride_EOM-MP2_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
hydrogen_chloride_FCI_aug-cc-pVDZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
hydrogen_chloride_FCI_aug-cc-pVQZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
hydrogen_chloride_RPA(D)_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
hydrogen_chloride_RPA(D)_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
hydrogen_chloride_SCS-CC2_aug-cc-pVTZ.dat
|
Fix CT transition for hydrogen chloride
|
2021-11-12 18:13:52 +01:00 |
|
hydrogen_chloride_SOPPA_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
hydrogen_chloride_SOPPA_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
hydrogen_chloride_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
hydrogen_chloride_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Fix CT transition for hydrogen chloride
|
2021-11-12 18:13:52 +01:00 |
|
hydrogen_chloride_SOS-CC2_aug-cc-pVTZ.dat
|
Fix CT transition for hydrogen chloride
|
2021-11-12 18:13:52 +01:00 |
|
hydrogen_chloride_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix CT transition for hydrogen chloride
|
2021-11-12 18:13:52 +01:00 |
|
hydrogen_chloride_TBE_aug-cc-pVQZ_CT.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
hydrogen_chloride_TBE_aug-cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
hydrogen_chloride_TBE_aug-cc-pVTZ_CT.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
hydrogen_chloride_TBE_aug-cc-pVTZ.dat
|
Fix CT transition for hydrogen chloride
|
2021-11-12 18:13:52 +01:00 |
|
hydrogen_chloride_TBE_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
hydrogen_chloride_TBE_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
hydrogen_chloride_TBE(Full)_CBS.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
hydrogen_sulfide_ADC(2.5)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
hydrogen_sulfide_ADC(2.5)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
hydrogen_sulfide_ADC(2)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
hydrogen_sulfide_ADC(2)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
hydrogen_sulfide_ADC(3)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
hydrogen_sulfide_ADC(3)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
hydrogen_sulfide_CC2_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
hydrogen_sulfide_CC2_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
hydrogen_sulfide_CC3_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
hydrogen_sulfide_CC3_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
hydrogen_sulfide_CC3_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
hydrogen_sulfide_CC3_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
hydrogen_sulfide_CC3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
hydrogen_sulfide_CC3_d-aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
hydrogen_sulfide_CC3_d-aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
hydrogen_sulfide_CC3_t-aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
hydrogen_sulfide_CC3(Full)_aug-cc-pV5Z.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
hydrogen_sulfide_CC3(Full)_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
hydrogen_sulfide_CC3(Full)_d-aug-cc-pV5Z.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
hydrogen_sulfide_CC3(Full)_d-aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
hydrogen_sulfide_CC3(Full)_t-aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
hydrogen_sulfide_CCSD_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
hydrogen_sulfide_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
hydrogen_sulfide_CCSDR(3)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
hydrogen_sulfide_CCSDT_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
hydrogen_sulfide_CCSDT_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
hydrogen_sulfide_CCSDT_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
hydrogen_sulfide_CCSDT_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
hydrogen_sulfide_CCSDT-3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
hydrogen_sulfide_CCSDTQ_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
hydrogen_sulfide_CCSDTQ_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
hydrogen_sulfide_CCSDTQP_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
hydrogen_sulfide_CIS(D)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
hydrogen_sulfide_CIS(D∞)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
hydrogen_sulfide_EOM-MP2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
hydrogen_sulfide_exp.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
hydrogen_sulfide_FCI_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
hydrogen_sulfide_FCI_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
hydrogen_sulfide_SCS-CC2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
hydrogen_sulfide_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
hydrogen_sulfide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
hydrogen_sulfide_SOS-CC2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
hydrogen_sulfide_STEOM-CCSD_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
hydrogen_sulfide_TBE_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
hydrogen_sulfide_TBE(Full)_CBS.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
imidazole_ADC(2.5)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
imidazole_ADC(2)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
imidazole_ADC(2)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
imidazole_ADC(3)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
imidazole_CC2_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
imidazole_CC2_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
imidazole_CC3_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
imidazole_CC3_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
imidazole_CC3_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
imidazole_CC3_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
imidazole_CC3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
imidazole_CCSD_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
imidazole_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
imidazole_CCSDR(3)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
imidazole_CCSDT_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
imidazole_CCSDT_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
imidazole_CCSDT-3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
imidazole_CIS(D)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
imidazole_EOM-MP2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
imidazole_exp.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
imidazole_NEVPT2_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
imidazole_SCS-CC2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
imidazole_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
imidazole_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
imidazole_SOS-CC2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
imidazole_STEOM-CCSD_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
imidazole_TBE_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
imidazole_TBE(Full)_CBS.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
isobutene_ADC(2.5)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
isobutene_ADC(2)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
isobutene_ADC(2)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
isobutene_ADC(3)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
isobutene_CC2_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
isobutene_CC2_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
isobutene_CC3_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
isobutene_CC3_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
isobutene_CC3_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
isobutene_CC3_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
isobutene_CC3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
isobutene_CC3(Full)_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
isobutene_CCSD_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
isobutene_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
isobutene_CCSDR(3)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
isobutene_CCSDT_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
isobutene_CCSDT_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
isobutene_CCSDT-3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
isobutene_CIS(D)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
isobutene_EOM-MP2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
isobutene_exp.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
isobutene_FCI_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
isobutene_NEVPT2_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
isobutene_SCS-CC2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
isobutene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
isobutene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
isobutene_SOS-CC2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
isobutene_STEOM-CCSD_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
isobutene_TBE_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
isobutene_TBE(Full)_CBS.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ketene_ADC(2.5)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
ketene_ADC(2.5)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
ketene_ADC(2)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
ketene_ADC(2)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
ketene_ADC(3)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
ketene_ADC(3)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
ketene_CC2_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
ketene_CC2_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
ketene_CC3_6-31+G(d).dat
|
Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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ketene_CC3_aug-cc-pVDZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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ketene_CC3_aug-cc-pVQZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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ketene_CC3_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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ketene_CC3_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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ketene_CC3(Full)_aug-cc-pVQZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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ketene_CC3(Full)_d-aug-cc-pVQZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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ketene_CCSD_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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ketene_CCSD(T)(a)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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ketene_CCSDR(3)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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ketene_CCSDT_6-31+G(d).dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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ketene_CCSDT_aug-cc-pVDZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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ketene_CCSDT_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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ketene_CCSDT-3_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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ketene_CIS(D)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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ketene_CIS(D∞)_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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ketene_EOM-MP2_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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ketene_exp.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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ketene_FCI_aug-cc-pVDZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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ketene_SCS-CC2_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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ketene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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Some fixes and update on data
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2021-11-03 13:29:12 +01:00 |
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ketene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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ketene_SOS-CC2_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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ketene_STEOM-CCSD_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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ketene_TBE_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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ketene_TBE(Full)_CBS.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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maleimide_ADC(2.5)_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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maleimide_ADC(2)_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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maleimide_ADC(3)_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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maleimide_CC2_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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maleimide_CC3_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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maleimide_CCSD_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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maleimide_CCSD(T)(a)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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maleimide_CCSDR(3)_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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maleimide_CCSDT-3_aug-cc-pVTZ.dat
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Fix CCSDT-3 and EOM-MP2 for QUEST#5
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2020-11-09 16:40:05 +01:00 |
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maleimide_CIS(D)_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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maleimide_EOM-MP2_aug-cc-pVTZ.dat
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Fix CCSDT-3 and EOM-MP2 for QUEST#5
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2020-11-09 16:40:05 +01:00 |
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maleimide_SCS-CC2_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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maleimide_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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Some fixes and update on data
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2021-11-03 13:29:12 +01:00 |
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maleimide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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maleimide_SOS-CC2_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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maleimide_STEOM-CCSD_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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maleimide_TBE_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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methanimine_ADC(2.5)_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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methanimine_ADC(2.5)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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methanimine_ADC(2)_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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methanimine_ADC(2)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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methanimine_ADC(3)_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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methanimine_ADC(3)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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methanimine_CC2_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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methanimine_CC2_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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methanimine_CC3_6-31+G(d).dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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methanimine_CC3_aug-cc-pVDZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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methanimine_CC3_aug-cc-pVQZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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methanimine_CC3_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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methanimine_CC3_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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methanimine_CC3_d-aug-cc-pVQZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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methanimine_CC3(Full)_aug-cc-pV5Z.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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methanimine_CC3(Full)_aug-cc-pVQZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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methanimine_CC3(Full)_d-aug-cc-pVQZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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methanimine_CCSD_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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methanimine_CCSD(T)(a)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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methanimine_CCSDR(3)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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methanimine_CCSDT_6-31+G(d).dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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methanimine_CCSDT_aug-cc-pVDZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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methanimine_CCSDT_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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methanimine_CCSDT-3_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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methanimine_CCSDTQ_6-31+G(d).dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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methanimine_CCSDTQ_aug-cc-pVDZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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methanimine_CIS(D)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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methanimine_CIS(D∞)_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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methanimine_EOM-MP2_aug-cc-pVTZ.dat
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Fix data for new methods
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2020-11-09 10:53:26 +01:00 |
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methanimine_FCI_aug-cc-pVDZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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methanimine_SCS-CC2_aug-cc-pVTZ.dat
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Add missing geometry metadata
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2020-10-27 17:26:26 +01:00 |
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methanimine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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Some fixes and update on data
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2021-11-03 13:29:12 +01:00 |
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methanimine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
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Add missing geometry metadata
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2020-10-27 17:26:26 +01:00 |
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methanimine_SOS-CC2_aug-cc-pVTZ.dat
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Add missing geometry metadata
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2020-10-27 17:26:26 +01:00 |
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methanimine_STEOM-CCSD_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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methanimine_TBE_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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methanimine_TBE(Full)_CBS.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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methylenecyclopropene_ADC(2.5)_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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methylenecyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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methylenecyclopropene_ADC(2)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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methylenecyclopropene_ADC(3)_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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methylenecyclopropene_CC2_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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methylenecyclopropene_CC2_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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methylenecyclopropene_CC3_6-31+G(d).dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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methylenecyclopropene_CC3_aug-cc-pV5Z.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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methylenecyclopropene_CC3_aug-cc-pVDZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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methylenecyclopropene_CC3_aug-cc-pVQZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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methylenecyclopropene_CC3_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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methylenecyclopropene_CC3_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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methylenecyclopropene_CC3_d-aug-cc-pVQZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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methylenecyclopropene_CC3(Full)_aug-cc-pVQZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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methylenecyclopropene_CCSD_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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methylenecyclopropene_CCSD(T)(a)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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methylenecyclopropene_CCSDR(3)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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methylenecyclopropene_CCSDT_6-31+G(d).dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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methylenecyclopropene_CCSDT_aug-cc-pVDZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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methylenecyclopropene_CCSDT_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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methylenecyclopropene_CCSDT-3_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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methylenecyclopropene_CCSDTQ_6-31+G(d).dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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methylenecyclopropene_CIS(D)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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methylenecyclopropene_EOM-MP2_aug-cc-pVTZ.dat
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Fix data for new methods
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2020-11-09 10:53:26 +01:00 |
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methylenecyclopropene_exp.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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methylenecyclopropene_FCI_6-31+G(d).dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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methylenecyclopropene_NEVPT2_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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methylenecyclopropene_SCS-CC2_aug-cc-pVTZ.dat
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Fix data for new methods
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2020-11-09 10:53:26 +01:00 |
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methylenecyclopropene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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Some fixes and update on data
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2021-11-03 13:29:12 +01:00 |
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methylenecyclopropene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
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Fix data for new methods
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2020-11-09 10:53:26 +01:00 |
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methylenecyclopropene_SOS-CC2_aug-cc-pVTZ.dat
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Fix data for new methods
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2020-11-09 10:53:26 +01:00 |
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methylenecyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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methylenecyclopropene_TBE_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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methylenecyclopropene_TBE(Full)_CBS.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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n-phenylpyrrole_ADC(2.5)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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n-phenylpyrrole_ADC(2.5)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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n-phenylpyrrole_ADC(2)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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n-phenylpyrrole_ADC(2)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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n-phenylpyrrole_ADC(3)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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n-phenylpyrrole_ADC(3)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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n-phenylpyrrole_BSE@HF_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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n-phenylpyrrole_BSE@HF_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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n-phenylpyrrole_BSE@PBE0_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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n-phenylpyrrole_BSE@PBE0_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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n-phenylpyrrole_CC2_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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n-phenylpyrrole_CC2_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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n-phenylpyrrole_CC3_cc-pVDZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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n-phenylpyrrole_CC3_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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n-phenylpyrrole_CC3_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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n-phenylpyrrole_CCSD_aug-cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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n-phenylpyrrole_CCSD_cc-pVDZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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n-phenylpyrrole_CCSD_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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n-phenylpyrrole_CCSD_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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n-phenylpyrrole_CCSD(T)(a)*_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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n-phenylpyrrole_CCSD(T)(a)*_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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n-phenylpyrrole_CCSDR(3)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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n-phenylpyrrole_CCSDR(3)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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n-phenylpyrrole_CCSDT_cc-pVDZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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n-phenylpyrrole_CCSDT-3_cc-pVDZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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n-phenylpyrrole_CCSDT-3_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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n-phenylpyrrole_CCSDT-3_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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n-phenylpyrrole_CIS(D)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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n-phenylpyrrole_CIS(D)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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n-phenylpyrrole_EOM-MP2_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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n-phenylpyrrole_EOM-MP2_cc-pVTZ.dat
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2021-12-06 09:32:00 +01:00 |
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n-phenylpyrrole_RPA(D)_cc-pVQZ.dat
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2021-12-06 09:32:00 +01:00 |
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n-phenylpyrrole_RPA(D)_cc-pVTZ.dat
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2021-12-06 09:32:00 +01:00 |
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n-phenylpyrrole_SOPPA_cc-pVQZ.dat
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2021-12-06 09:32:00 +01:00 |
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n-phenylpyrrole_SOPPA_cc-pVTZ.dat
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2021-12-06 09:32:00 +01:00 |
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n-phenylpyrrole_TBE_aug-cc-pVQZ.dat
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2021-12-06 09:32:00 +01:00 |
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n-phenylpyrrole_TBE_aug-cc-pVTZ.dat
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2021-12-06 09:32:00 +01:00 |
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n-phenylpyrrole_TBE_cc-pVQZ.dat
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2021-12-06 09:32:00 +01:00 |
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n-phenylpyrrole_TBE_cc-pVTZ.dat
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2021-12-06 09:32:00 +01:00 |
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naphthalene_ADC(2.5)_aug-cc-pVTZ.dat
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2020-11-04 15:42:53 +01:00 |
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naphthalene_ADC(2)_aug-cc-pVTZ.dat
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2020-11-04 15:42:53 +01:00 |
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naphthalene_ADC(3)_aug-cc-pVTZ.dat
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2020-11-04 15:42:53 +01:00 |
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naphthalene_CC2_aug-cc-pVTZ.dat
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2020-11-04 15:42:53 +01:00 |
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naphthalene_CC3_aug-cc-pVTZ.dat
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2021-11-03 13:29:12 +01:00 |
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naphthalene_CCSD_aug-cc-pVTZ.dat
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2020-11-04 15:42:53 +01:00 |
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naphthalene_CCSD(T)(a)_aug-cc-pVTZ.dat
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2021-11-03 13:29:12 +01:00 |
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naphthalene_CCSDR(3)_aug-cc-pVTZ.dat
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2020-11-04 15:42:53 +01:00 |
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naphthalene_CCSDT-3_aug-cc-pVTZ.dat
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2020-11-09 16:40:05 +01:00 |
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naphthalene_CIS(D)_aug-cc-pVTZ.dat
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2020-11-04 15:42:53 +01:00 |
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naphthalene_EOM-MP2_aug-cc-pVTZ.dat
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2020-11-09 16:40:05 +01:00 |
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naphthalene_SCS-CC2_aug-cc-pVTZ.dat
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2020-11-04 15:42:53 +01:00 |
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naphthalene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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2021-11-03 13:29:12 +01:00 |
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naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
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2020-11-04 15:42:53 +01:00 |
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naphthalene_SOS-CC2_aug-cc-pVTZ.dat
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2020-11-04 15:42:53 +01:00 |
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naphthalene_TBE_aug-cc-pVTZ.dat
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2021-11-03 13:29:12 +01:00 |
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nco_RO-CC3_aug-cc-pVTZ.dat
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2020-10-08 18:36:03 +02:00 |
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nco_RO-CCSD_aug-cc-pVTZ.dat
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2020-10-08 18:36:03 +02:00 |
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nco_TBE_aug-cc-pVTZ.dat
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2020-10-08 18:36:03 +02:00 |
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nco_U-CC3_aug-cc-pVTZ.dat
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2020-10-08 18:36:03 +02:00 |
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nco_U-CCSD_aug-cc-pVTZ.dat
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2020-10-08 18:36:03 +02:00 |
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nh2_RO-CCSD_aug-cc-pVTZ.dat
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2020-10-08 18:36:03 +02:00 |
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nh2_U-CCSD_aug-cc-pVTZ.dat
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2020-10-08 18:36:03 +02:00 |
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nitroaniline_ADC(2.5)_cc-pVQZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitroaniline_ADC(2.5)_cc-pVTZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitroaniline_ADC(2)_cc-pVQZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitroaniline_ADC(2)_cc-pVTZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitroaniline_ADC(3)_cc-pVQZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitroaniline_ADC(3)_cc-pVTZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitroaniline_BSE@HF_cc-pVQZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitroaniline_BSE@HF_cc-pVTZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitroaniline_BSE@PBE0_cc-pVQZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitroaniline_BSE@PBE0_cc-pVTZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitroaniline_CC2_cc-pVQZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitroaniline_CC2_cc-pVTZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitroaniline_CC3_cc-pVDZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitroaniline_CC3_cc-pVQZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitroaniline_CC3_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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nitroaniline_CCSD_aug-cc-pVTZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitroaniline_CCSD_cc-pVDZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitroaniline_CCSD_cc-pVQZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitroaniline_CCSD_cc-pVTZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitroaniline_CCSD(T)(a)*_cc-pVQZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitroaniline_CCSD(T)(a)*_cc-pVTZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitroaniline_CCSDR(3)_cc-pVQZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitroaniline_CCSDR(3)_cc-pVTZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitroaniline_CCSDT_cc-pVDZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitroaniline_CCSDT-3_cc-pVDZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitroaniline_CCSDT-3_cc-pVQZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitroaniline_CCSDT-3_cc-pVTZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitroaniline_CIS(D)_cc-pVQZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitroaniline_CIS(D)_cc-pVTZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitroaniline_EOM-MP2_cc-pVQZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitroaniline_EOM-MP2_cc-pVTZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitroaniline_RPA(D)_cc-pVQZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitroaniline_RPA(D)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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nitroaniline_SOPPA_cc-pVQZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitroaniline_SOPPA_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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nitroaniline_TBE_aug-cc-pVQZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitroaniline_TBE_aug-cc-pVTZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitroaniline_TBE_cc-pVQZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitroaniline_TBE_cc-pVTZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrobenzene_ADC(2.5)_cc-pVQZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrobenzene_ADC(2.5)_cc-pVTZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrobenzene_ADC(2)_cc-pVQZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrobenzene_ADC(2)_cc-pVTZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrobenzene_ADC(3)_cc-pVQZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrobenzene_ADC(3)_cc-pVTZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrobenzene_BSE@HF_cc-pVQZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrobenzene_BSE@HF_cc-pVTZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrobenzene_BSE@PBE0_cc-pVQZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrobenzene_BSE@PBE0_cc-pVTZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrobenzene_CC2_cc-pVQZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrobenzene_CC2_cc-pVTZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrobenzene_CC3_cc-pVDZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrobenzene_CC3_cc-pVQZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrobenzene_CC3_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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nitrobenzene_CCSD_aug-cc-pVTZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrobenzene_CCSD_cc-pVDZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrobenzene_CCSD_cc-pVQZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrobenzene_CCSD_cc-pVTZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrobenzene_CCSD(T)(a)*_cc-pVQZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrobenzene_CCSD(T)(a)*_cc-pVTZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrobenzene_CCSDR(3)_cc-pVQZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrobenzene_CCSDR(3)_cc-pVTZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrobenzene_CCSDT_cc-pVDZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrobenzene_CCSDT-3_aug-cc-pVTZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrobenzene_CCSDT-3_cc-pVDZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrobenzene_CCSDT-3_cc-pVQZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrobenzene_CCSDT-3_cc-pVTZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrobenzene_CIS(D)_cc-pVQZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrobenzene_CIS(D)_cc-pVTZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrobenzene_EOM-MP2_cc-pVQZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrobenzene_EOM-MP2_cc-pVTZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrobenzene_Exp._Litt..dat
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2021-12-06 09:32:00 +01:00 |
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nitrobenzene_RPA(D)_cc-pVQZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrobenzene_RPA(D)_cc-pVTZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrobenzene_SOPPA_cc-pVQZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrobenzene_SOPPA_cc-pVTZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrobenzene_TBE_aug-cc-pVQZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrobenzene_TBE_aug-cc-pVTZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrobenzene_TBE_cc-pVQZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrobenzene_TBE_cc-pVTZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrodimethylaniline_ADC(2.5)_cc-pVQZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrodimethylaniline_ADC(2.5)_cc-pVTZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrodimethylaniline_ADC(2)_cc-pVQZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrodimethylaniline_ADC(2)_cc-pVTZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrodimethylaniline_ADC(3)_cc-pVQZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrodimethylaniline_ADC(3)_cc-pVTZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrodimethylaniline_BSE@HF_cc-pVQZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrodimethylaniline_BSE@HF_cc-pVTZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrodimethylaniline_BSE@PBE0_cc-pVQZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrodimethylaniline_BSE@PBE0_cc-pVTZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrodimethylaniline_CC2_cc-pVQZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrodimethylaniline_CC2_cc-pVTZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrodimethylaniline_CC3_cc-pVDZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrodimethylaniline_CC3_cc-pVQZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrodimethylaniline_CC3_cc-pVTZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrodimethylaniline_CCSD_aug-cc-pVTZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrodimethylaniline_CCSD_cc-pVDZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrodimethylaniline_CCSD_cc-pVQZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrodimethylaniline_CCSD_cc-pVTZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrodimethylaniline_CCSD(T)(a)*_cc-pVQZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrodimethylaniline_CCSD(T)(a)*_cc-pVTZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrodimethylaniline_CCSDR(3)_cc-pVQZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrodimethylaniline_CCSDR(3)_cc-pVTZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrodimethylaniline_CCSDT_cc-pVDZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrodimethylaniline_CCSDT-3_cc-pVDZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrodimethylaniline_CCSDT-3_cc-pVQZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrodimethylaniline_CCSDT-3_cc-pVTZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrodimethylaniline_CIS(D)_cc-pVQZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrodimethylaniline_CIS(D)_cc-pVTZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrodimethylaniline_EOM-MP2_cc-pVQZ.dat
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2021-12-06 09:32:00 +01:00 |
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nitrodimethylaniline_EOM-MP2_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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nitrodimethylaniline_Exp._Litt..dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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nitrodimethylaniline_RPA(D)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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nitrodimethylaniline_RPA(D)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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nitrodimethylaniline_SOPPA_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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nitrodimethylaniline_SOPPA_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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nitrodimethylaniline_TBE_aug-cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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nitrodimethylaniline_TBE_aug-cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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nitrodimethylaniline_TBE_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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nitrodimethylaniline_TBE_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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nitromethyl_RO-CC3_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
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nitromethyl_RO-CCSD_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
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nitromethyl_TBE_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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nitromethyl_U-CC3_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
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nitromethyl_U-CCSD_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
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nitropyridine_n-oxide_ADC(2.5)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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nitropyridine_n-oxide_ADC(2.5)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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nitropyridine_n-oxide_ADC(2)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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nitropyridine_n-oxide_ADC(2)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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nitropyridine_n-oxide_ADC(3)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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nitropyridine_n-oxide_ADC(3)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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nitropyridine_n-oxide_BSE@HF_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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nitropyridine_n-oxide_BSE@HF_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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nitropyridine_n-oxide_BSE@PBE0_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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nitropyridine_n-oxide_BSE@PBE0_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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nitropyridine_n-oxide_CC2_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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nitropyridine_n-oxide_CC2_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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nitropyridine_n-oxide_CC3_cc-pVDZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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nitropyridine_n-oxide_CC3_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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nitropyridine_n-oxide_CC3_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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nitropyridine_n-oxide_CCSD_aug-cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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nitropyridine_n-oxide_CCSD_cc-pVDZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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nitropyridine_n-oxide_CCSD_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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nitropyridine_n-oxide_CCSD_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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nitropyridine_n-oxide_CCSD(T)(a)*_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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nitropyridine_n-oxide_CCSD(T)(a)*_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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nitropyridine_n-oxide_CCSDR(3)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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nitropyridine_n-oxide_CCSDR(3)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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nitropyridine_n-oxide_CCSDT-3_aug-cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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nitropyridine_n-oxide_CCSDT-3_cc-pVDZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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nitropyridine_n-oxide_CCSDT-3_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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nitropyridine_n-oxide_CCSDT-3_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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nitropyridine_n-oxide_CIS(D)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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nitropyridine_n-oxide_CIS(D)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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nitropyridine_n-oxide_EOM-MP2_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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nitropyridine_n-oxide_EOM-MP2_cc-pVTZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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nitropyridine_n-oxide_Exp._Litt..dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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nitropyridine_n-oxide_RPA(D)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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nitropyridine_n-oxide_RPA(D)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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nitropyridine_n-oxide_SOPPA_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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nitropyridine_n-oxide_SOPPA_cc-pVTZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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nitropyridine_n-oxide_TBE_aug-cc-pVQZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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nitropyridine_n-oxide_TBE_aug-cc-pVTZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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nitropyridine_n-oxide_TBE_cc-pVQZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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nitropyridine_n-oxide_TBE_cc-pVTZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
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nitrosomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
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nitrosomethane_ADC(2.5)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
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nitrosomethane_ADC(2)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
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nitrosomethane_ADC(2)_aug-cc-pVTZ.dat
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Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
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nitrosomethane_ADC(3)_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
nitrosomethane_ADC(3)_aug-cc-pVTZ_double.dat
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Replace QUEST#2,1 by QUEST#2,0
|
2021-11-03 13:29:12 +01:00 |
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nitrosomethane_ADC(3)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
nitrosomethane_CASPT2_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
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nitrosomethane_CASPT2_aug-cc-pVDZ_double.dat
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Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
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nitrosomethane_CASPT2_aug-cc-pVQZ_double.dat
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Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
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nitrosomethane_CASPT2_aug-cc-pVTZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
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nitrosomethane_CC2_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
nitrosomethane_CC2_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
nitrosomethane_CC3_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
nitrosomethane_CC3_6-31+G(d).dat
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Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
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nitrosomethane_CC3_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
nitrosomethane_CC3_aug-cc-pVDZ.dat
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Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
nitrosomethane_CC3_aug-cc-pVQZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
nitrosomethane_CC3_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
nitrosomethane_CC3_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
nitrosomethane_CC3_aug-cc-pVTZ_double.dat
|
Update QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
nitrosomethane_CC3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
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nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
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nitrosomethane_CCSD_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
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nitrosomethane_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
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nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
nitrosomethane_CCSDT_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
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nitrosomethane_CCSDT_6-31+G(d).dat
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Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
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nitrosomethane_CCSDT_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
nitrosomethane_CCSDT_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
nitrosomethane_CCSDT_aug-cc-pVTZ_double.dat
|
Update QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
nitrosomethane_CCSDT_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
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nitrosomethane_CCSDT-3_aug-cc-pVTZ_double.dat
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Replace QUEST#2,1 by QUEST#2,0
|
2021-11-03 13:29:12 +01:00 |
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nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
nitrosomethane_CIS(D)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
nitrosomethane_EOM-MP2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
nitrosomethane_exp.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
nitrosomethane_FCI_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
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nitrosomethane_FCI_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
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nitrosomethane_FCI_aug-cc-pVDZ.dat
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Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
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nitrosomethane_PC-NEVPT2_6-31+G(d)_double.dat
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Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
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nitrosomethane_PC-NEVPT2_aug-cc-pVDZ_double.dat
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Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
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nitrosomethane_PC-NEVPT2_aug-cc-pVQZ_double.dat
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Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
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nitrosomethane_PC-NEVPT2_aug-cc-pVTZ_double.dat
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Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
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nitrosomethane_SC-NEVPT2_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
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nitrosomethane_SC-NEVPT2_aug-cc-pVDZ_double.dat
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Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
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nitrosomethane_SC-NEVPT2_aug-cc-pVQZ_double.dat
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Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
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nitrosomethane_SC-NEVPT2_aug-cc-pVTZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
nitrosomethane_SCS-CC2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
nitrosomethane_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
nitrosomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
nitrosomethane_SOS-CC2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
nitrosomethane_TBE_aug-cc-pVTZ_double.dat
|
Replace QUEST#2,1 by QUEST#2,0
|
2021-11-03 13:29:12 +01:00 |
|
nitrosomethane_TBE_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
nitrosomethane_TBE_CBS_double.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
nitrosomethane_TBE(Full)_CBS.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat
|
Update and fix QUEST#5 data
|
2020-11-04 15:42:53 +01:00 |
|
nitroxyl_ADC(2)_aug-cc-pVTZ.dat
|
Update and fix QUEST#5 data
|
2020-11-04 15:42:53 +01:00 |
|
nitroxyl_ADC(3)_aug-cc-pVTZ_double.dat
|
Replace QUEST#2,1 by QUEST#2,0
|
2021-11-03 13:29:12 +01:00 |
|
nitroxyl_ADC(3)_aug-cc-pVTZ.dat
|
Update and fix QUEST#5 data
|
2020-11-04 15:42:53 +01:00 |
|
nitroxyl_CASPT2_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
nitroxyl_CASPT2_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
nitroxyl_CASPT2_aug-cc-pVQZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
nitroxyl_CASPT2_aug-cc-pVTZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
nitroxyl_CC2_aug-cc-pVTZ.dat
|
Update and fix QUEST#5 data
|
2020-11-04 15:42:53 +01:00 |
|
nitroxyl_CC3_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
nitroxyl_CC3_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
nitroxyl_CC3_aug-cc-pVQZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
nitroxyl_CC3_aug-cc-pVTZ_double.dat
|
Update QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
nitroxyl_CC3_aug-cc-pVTZ.dat
|
Update and fix QUEST#5 data
|
2020-11-04 15:42:53 +01:00 |
|
nitroxyl_CCSD_aug-cc-pVTZ.dat
|
Update and fix QUEST#5 data
|
2020-11-04 15:42:53 +01:00 |
|
nitroxyl_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat
|
Update and fix QUEST#5 data
|
2020-11-04 15:42:53 +01:00 |
|
nitroxyl_CCSDT_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
nitroxyl_CCSDT_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
nitroxyl_CCSDT_aug-cc-pVQZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
nitroxyl_CCSDT_aug-cc-pVTZ_double.dat
|
Update QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
nitroxyl_CCSDT_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
nitroxyl_CCSDT-3_aug-cc-pVTZ_double.dat
|
Replace QUEST#2,1 by QUEST#2,0
|
2021-11-03 13:29:12 +01:00 |
|
nitroxyl_CCSDT-3_aug-cc-pVTZ.dat
|
Fix CCSDT-3 and EOM-MP2 for QUEST#5
|
2020-11-09 16:40:05 +01:00 |
|
nitroxyl_CCSDTQ_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
nitroxyl_CCSDTQ_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
nitroxyl_CCSDTQP_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
nitroxyl_CIS(D)_aug-cc-pVTZ.dat
|
Update and fix QUEST#5 data
|
2020-11-04 15:42:53 +01:00 |
|
nitroxyl_EOM-MP2_aug-cc-pVTZ.dat
|
Fix CCSDT-3 and EOM-MP2 for QUEST#5
|
2020-11-09 16:40:05 +01:00 |
|
nitroxyl_FCI_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
nitroxyl_FCI_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
nitroxyl_FCI_aug-cc-pVQZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
nitroxyl_PC-NEVPT2_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
nitroxyl_PC-NEVPT2_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
nitroxyl_PC-NEVPT2_aug-cc-pVQZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
nitroxyl_PC-NEVPT2_aug-cc-pVTZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
nitroxyl_SC-NEVPT2_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
nitroxyl_SC-NEVPT2_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
nitroxyl_SC-NEVPT2_aug-cc-pVQZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
nitroxyl_SC-NEVPT2_aug-cc-pVTZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
nitroxyl_SCS-CC2_aug-cc-pVTZ.dat
|
Update and fix QUEST#5 data
|
2020-11-04 15:42:53 +01:00 |
|
nitroxyl_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
nitroxyl_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Update and fix QUEST#5 data
|
2020-11-04 15:42:53 +01:00 |
|
nitroxyl_SOS-CC2_aug-cc-pVTZ.dat
|
Update and fix QUEST#5 data
|
2020-11-04 15:42:53 +01:00 |
|
nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat
|
Update and fix QUEST#5 data
|
2020-11-04 15:42:53 +01:00 |
|
nitroxyl_TBE_aug-cc-pVTZ_double.dat
|
Replace QUEST#2,1 by QUEST#2,0
|
2021-11-03 13:29:12 +01:00 |
|
nitroxyl_TBE_aug-cc-pVTZ.dat
|
Update and fix QUEST#5 data
|
2020-11-04 15:42:53 +01:00 |
|
nitroxyl_TBE_CBS_double.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
no_RO-CC3_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
no_RO-CCSD_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
no_U-CC3_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
no_U-CCSD_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
octatetraene_ADC(2.5)_aug-cc-pVTZ.dat
|
Update and fix QUEST#5 data
|
2020-11-04 15:42:53 +01:00 |
|
octatetraene_ADC(2)_aug-cc-pVTZ.dat
|
Update and fix QUEST#5 data
|
2020-11-04 15:42:53 +01:00 |
|
octatetraene_ADC(3)_aug-cc-pVTZ.dat
|
Update and fix QUEST#5 data
|
2020-11-04 15:42:53 +01:00 |
|
octatetraene_CC2_aug-cc-pVTZ.dat
|
Update and fix QUEST#5 data
|
2020-11-04 15:42:53 +01:00 |
|
octatetraene_CC3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
octatetraene_CCSD_aug-cc-pVTZ.dat
|
Update and fix QUEST#5 data
|
2020-11-04 15:42:53 +01:00 |
|
octatetraene_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
octatetraene_CCSDR(3)_aug-cc-pVTZ.dat
|
Update and fix QUEST#5 data
|
2020-11-04 15:42:53 +01:00 |
|
octatetraene_CCSDT-3_aug-cc-pVTZ.dat
|
Fix CCSDT-3 and EOM-MP2 for QUEST#5
|
2020-11-09 16:40:05 +01:00 |
|
octatetraene_CIS(D)_aug-cc-pVTZ.dat
|
Update and fix QUEST#5 data
|
2020-11-04 15:42:53 +01:00 |
|
octatetraene_EOM-MP2_aug-cc-pVTZ.dat
|
Fix CCSDT-3 and EOM-MP2 for QUEST#5
|
2020-11-09 16:40:05 +01:00 |
|
octatetraene_SCS-CC2_aug-cc-pVTZ.dat
|
Update and fix QUEST#5 data
|
2020-11-04 15:42:53 +01:00 |
|
octatetraene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
octatetraene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Update and fix QUEST#5 data
|
2020-11-04 15:42:53 +01:00 |
|
octatetraene_SOS-CC2_aug-cc-pVTZ.dat
|
Update and fix QUEST#5 data
|
2020-11-04 15:42:53 +01:00 |
|
octatetraene_STEOM-CCSD_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
octatetraene_TBE_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
oh_RO-CC3_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
oh_RO-CCSD_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
oh_TBE_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
oh_U-CC3_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
oh_U-CCSD_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ph2_RO-CC3_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ph2_RO-CCSD_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ph2_U-CCSD_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
phthalazine_ADC(2.5)_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
phthalazine_ADC(2.5)_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
phthalazine_ADC(2)_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
phthalazine_ADC(2)_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
phthalazine_ADC(3)_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
phthalazine_ADC(3)_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
phthalazine_BSE@HF_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
phthalazine_BSE@HF_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
phthalazine_BSE@PBE0_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
phthalazine_BSE@PBE0_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
phthalazine_CC2_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
phthalazine_CC2_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
phthalazine_CC3_cc-pVDZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
phthalazine_CC3_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
phthalazine_CC3_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
phthalazine_CCSD_aug-cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
phthalazine_CCSD_cc-pVDZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
phthalazine_CCSD_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
phthalazine_CCSD_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
phthalazine_CCSD(T)(a)*_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
phthalazine_CCSD(T)(a)*_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
phthalazine_CCSDR(3)_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
phthalazine_CCSDR(3)_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
phthalazine_CCSDT_cc-pVDZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
phthalazine_CCSDT-3_aug-cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
phthalazine_CCSDT-3_cc-pVDZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
phthalazine_CCSDT-3_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
phthalazine_CCSDT-3_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
phthalazine_CIS(D)_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
phthalazine_CIS(D)_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
phthalazine_EOM-MP2_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
phthalazine_EOM-MP2_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
phthalazine_Exp._Litt..dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
phthalazine_RPA(D)_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
phthalazine_RPA(D)_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
phthalazine_SOPPA_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
phthalazine_SOPPA_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
phthalazine_TBE_aug-cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
phthalazine_TBE_aug-cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
phthalazine_TBE_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
phthalazine_TBE_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
propynal_ADC(2.5)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
propynal_ADC(2)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
propynal_ADC(2)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
propynal_ADC(3)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
propynal_CC2_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
propynal_CC2_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
propynal_CC3_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
propynal_CC3_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
propynal_CC3_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
propynal_CC3_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
propynal_CC3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
propynal_CC3_d-aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
propynal_CC3(Full)_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
propynal_CCSD_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
propynal_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
propynal_CCSDR(3)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
propynal_CCSDT_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
propynal_CCSDT_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
propynal_CCSDT-3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
propynal_CIS(D)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
propynal_EOM-MP2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
propynal_exp.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
propynal_FCI_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
propynal_NEVPT2_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
propynal_SCS-CC2_aug-cc-pVTZ.dat
|
Add missing geometry metadata
|
2020-10-27 17:26:26 +01:00 |
|
propynal_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
propynal_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Add missing geometry metadata
|
2020-10-27 17:26:26 +01:00 |
|
propynal_SOS-CC2_aug-cc-pVTZ.dat
|
Add missing geometry metadata
|
2020-10-27 17:26:26 +01:00 |
|
propynal_STEOM-CCSD_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
propynal_TBE_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
propynal_TBE(Full)_CBS.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
pyrazine_ADC(2.5)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
pyrazine_ADC(2)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
pyrazine_ADC(2)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
pyrazine_ADC(3)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
pyrazine_CASPT2_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
pyrazine_CASPT2_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
pyrazine_CASPT2_aug-cc-pVQZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
pyrazine_CASPT2_aug-cc-pVTZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
pyrazine_CC2_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
pyrazine_CC2_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
pyrazine_CC3_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
pyrazine_CC3_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
pyrazine_CC3_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
pyrazine_CC3_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
pyrazine_CC3_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
pyrazine_CC3_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
pyrazine_CC3_aug-cc-pVTZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
pyrazine_CC3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
pyrazine_CC3(Full)_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
pyrazine_CCSD_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
pyrazine_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
pyrazine_CCSDR(3)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
pyrazine_CCSDT_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
pyrazine_CCSDT_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
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pyrazine_CCSDT-3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
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pyrazine_CIS(D)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
pyrazine_EOM-MP2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
pyrazine_exp.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
pyrazine_NEVPT2_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
pyrazine_PC-NEVPT2_6-31+G(d)_double.dat
|
Big fix for double and formamide
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2021-11-03 13:29:12 +01:00 |
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pyrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat
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Big fix for double and formamide
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2021-11-03 13:29:12 +01:00 |
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pyrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat
|
Big fix for double and formamide
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2021-11-03 13:29:12 +01:00 |
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pyrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat
|
Big fix for double and formamide
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2021-11-03 13:29:12 +01:00 |
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pyrazine_SC-NEVPT2_6-31+G(d)_double.dat
|
Big fix for double and formamide
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2021-11-03 13:29:12 +01:00 |
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pyrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
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pyrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat
|
Big fix for double and formamide
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2021-11-03 13:29:12 +01:00 |
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pyrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat
|
Big fix for double and formamide
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2021-11-03 13:29:12 +01:00 |
|
pyrazine_SCS-CC2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
pyrazine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
pyrazine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
pyrazine_SOS-CC2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
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pyrazine_TBE_aug-cc-pVTZ_double.dat
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Replace QUEST#2,1 by QUEST#2,0
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2021-11-03 13:29:12 +01:00 |
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pyrazine_TBE_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyrazine_TBE_CBS_double.dat
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Big fix for double and formamide
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2021-11-03 13:29:12 +01:00 |
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pyrazine_TBE(Full)_CBS.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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pyridazine_ADC(2.5)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyridazine_ADC(2)_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyridazine_ADC(2)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyridazine_ADC(3)_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyridazine_CC2_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyridazine_CC2_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyridazine_CC3_6-31+G(d).dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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pyridazine_CC3_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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pyridazine_CC3_aug-cc-pVQZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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pyridazine_CC3_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyridazine_CC3_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyridazine_CCSD_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyridazine_CCSD(T)(a)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyridazine_CCSDR(3)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyridazine_CCSDT_6-31+G(d).dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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pyridazine_CCSDT_aug-cc-pVDZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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pyridazine_CCSDT-3_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyridazine_CIS(D)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyridazine_EOM-MP2_aug-cc-pVTZ.dat
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Fix data for new methods
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2020-11-09 10:53:26 +01:00 |
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pyridazine_exp.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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pyridazine_NEVPT2_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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pyridazine_SCS-CC2_aug-cc-pVTZ.dat
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Add missing geometry metadata
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2020-10-27 17:26:26 +01:00 |
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pyridazine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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Some fixes and update on data
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2021-11-03 13:29:12 +01:00 |
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pyridazine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
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Add missing geometry metadata
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2020-10-27 17:26:26 +01:00 |
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pyridazine_SOS-CC2_aug-cc-pVTZ.dat
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Add missing geometry metadata
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2020-10-27 17:26:26 +01:00 |
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pyridazine_STEOM-CCSD_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyridazine_TBE_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyridazine_TBE(Full)_CBS.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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pyridine_ADC(2.5)_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyridine_ADC(2)_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyridine_ADC(2)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyridine_ADC(3)_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyridine_CC2_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyridine_CC2_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyridine_CC3_6-31+G(d).dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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pyridine_CC3_aug-cc-pVDZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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pyridine_CC3_aug-cc-pVQZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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pyridine_CC3_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyridine_CC3_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyridine_CCSD_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyridine_CCSD(T)(a)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyridine_CCSDR(3)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyridine_CCSDT_6-31+G(d).dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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pyridine_CCSDT_aug-cc-pVDZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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pyridine_CCSDT-3_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyridine_CIS(D)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyridine_EOM-MP2_aug-cc-pVTZ.dat
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Fix data for new methods
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2020-11-09 10:53:26 +01:00 |
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pyridine_exp.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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pyridine_NEVPT2_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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pyridine_SCS-CC2_aug-cc-pVTZ.dat
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Fix data for new methods
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2020-11-09 10:53:26 +01:00 |
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pyridine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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Some fixes and update on data
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2021-11-03 13:29:12 +01:00 |
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pyridine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Fix data for new methods
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2020-11-09 10:53:26 +01:00 |
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pyridine_SOS-CC2_aug-cc-pVTZ.dat
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Fix data for new methods
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2020-11-09 10:53:26 +01:00 |
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pyridine_STEOM-CCSD_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyridine_TBE_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyridine_TBE(Full)_CBS.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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pyrimidine_ADC(2.5)_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyrimidine_ADC(2)_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyrimidine_ADC(2)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyrimidine_ADC(3)_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyrimidine_CC2_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyrimidine_CC2_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyrimidine_CC3_6-31+G(d).dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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pyrimidine_CC3_aug-cc-pVDZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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pyrimidine_CC3_aug-cc-pVQZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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pyrimidine_CC3_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyrimidine_CC3_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyrimidine_CCSD_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyrimidine_CCSD(T)(a)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyrimidine_CCSDR(3)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyrimidine_CCSDT_6-31+G(d).dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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pyrimidine_CCSDT_aug-cc-pVDZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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pyrimidine_CCSDT-3_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyrimidine_CIS(D)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyrimidine_EOM-MP2_aug-cc-pVTZ.dat
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Fix data for new methods
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2020-11-09 10:53:26 +01:00 |
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pyrimidine_exp.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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pyrimidine_NEVPT2_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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pyrimidine_SCS-CC2_aug-cc-pVTZ.dat
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Add missing geometry metadata
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2020-10-27 17:26:26 +01:00 |
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pyrimidine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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Some fixes and update on data
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2021-11-03 13:29:12 +01:00 |
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pyrimidine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
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Add missing geometry metadata
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2020-10-27 17:26:26 +01:00 |
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pyrimidine_SOS-CC2_aug-cc-pVTZ.dat
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Add missing geometry metadata
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2020-10-27 17:26:26 +01:00 |
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pyrimidine_STEOM-CCSD_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyrimidine_TBE_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyrimidine_TBE(Full)_CBS.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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pyrrole_ADC(2.5)_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyrrole_ADC(2)_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyrrole_ADC(2)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyrrole_ADC(3)_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyrrole_CC2_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyrrole_CC2_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyrrole_CC3_6-31+G(d).dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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pyrrole_CC3_aug-cc-pVDZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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pyrrole_CC3_aug-cc-pVQZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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pyrrole_CC3_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyrrole_CC3_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyrrole_CC3(Full)_aug-cc-pVQZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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pyrrole_CCSD_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyrrole_CCSD(T)(a)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyrrole_CCSDR(3)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyrrole_CCSDT_6-31+G(d).dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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pyrrole_CCSDT_aug-cc-pVDZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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pyrrole_CCSDT-3_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyrrole_CIS(D)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyrrole_EOM-MP2_aug-cc-pVTZ.dat
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Fix data for new methods
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2020-11-09 10:53:26 +01:00 |
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pyrrole_exp.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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pyrrole_NEVPT2_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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pyrrole_SCS-CC2_aug-cc-pVTZ.dat
|
Fix data for new methods
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2020-11-09 10:53:26 +01:00 |
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pyrrole_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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Some fixes and update on data
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2021-11-03 13:29:12 +01:00 |
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pyrrole_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Fix data for new methods
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2020-11-09 10:53:26 +01:00 |
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pyrrole_SOS-CC2_aug-cc-pVTZ.dat
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Fix data for new methods
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2020-11-09 10:53:26 +01:00 |
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pyrrole_STEOM-CCSD_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyrrole_TBE_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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pyrrole_TBE(Full)_CBS.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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quinoxaline_ADC(2.5)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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quinoxaline_ADC(2.5)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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quinoxaline_ADC(2)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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quinoxaline_ADC(2)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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quinoxaline_ADC(3)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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quinoxaline_ADC(3)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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quinoxaline_BSE@HF_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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quinoxaline_BSE@HF_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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quinoxaline_BSE@PBE0_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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quinoxaline_BSE@PBE0_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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quinoxaline_CC2_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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quinoxaline_CC2_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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quinoxaline_CC3_cc-pVDZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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quinoxaline_CC3_cc-pVQZ.dat
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Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
quinoxaline_CC3_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
quinoxaline_CCSD_aug-cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
quinoxaline_CCSD_cc-pVDZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
quinoxaline_CCSD_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
quinoxaline_CCSD_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
quinoxaline_CCSD(T)(a)*_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
quinoxaline_CCSD(T)(a)*_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
quinoxaline_CCSDR(3)_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
quinoxaline_CCSDR(3)_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
quinoxaline_CCSDT_cc-pVDZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
quinoxaline_CCSDT-3_aug-cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
quinoxaline_CCSDT-3_cc-pVDZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
quinoxaline_CCSDT-3_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
quinoxaline_CCSDT-3_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
quinoxaline_CIS(D)_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
quinoxaline_CIS(D)_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
quinoxaline_EOM-MP2_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
quinoxaline_EOM-MP2_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
quinoxaline_Exp._Litt..dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
quinoxaline_RPA(D)_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
quinoxaline_RPA(D)_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
quinoxaline_SOPPA_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
quinoxaline_SOPPA_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
quinoxaline_TBE_aug-cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
quinoxaline_TBE_aug-cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
quinoxaline_TBE_cc-pVQZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
quinoxaline_TBE_cc-pVTZ.dat
|
Add data from QUEST#6 main paper
|
2021-12-06 09:32:00 +01:00 |
|
sicl2_ADC(2.5)_aug-cc-pVTZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
sicl2_ADC(2)_aug-cc-pVTZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
sicl2_ADC(3)_aug-cc-pVTZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
sicl2_CC2_aug-cc-pVTZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
sicl2_CC3_6-31+G(d).dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
sicl2_CC3_aug-cc-pV5Z.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
sicl2_CC3_aug-cc-pVDZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
sicl2_CC3_aug-cc-pVQZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
sicl2_CC3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
sicl2_CC3(Full)_aug-cc-pCVQZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
sicl2_CC3(Full)_aug-cc-pVQZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
sicl2_CC3(SC)_aug-cc-pVQZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
sicl2_CCSD_aug-cc-pVTZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
sicl2_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
sicl2_CCSDR(3)_aug-cc-pVTZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
sicl2_CCSDT_6-31+G(d).dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
sicl2_CCSDT_aug-cc-pVDZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
sicl2_CCSDT_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
sicl2_CCSDT-3_aug-cc-pVTZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
sicl2_CCSDTQ_6-31+G(d).dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
sicl2_CIS(D)_aug-cc-pVTZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
sicl2_EOM-MP2_aug-cc-pVTZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
sicl2_FCI_aug-cc-pVDZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
sicl2_SCS-CC2_aug-cc-pVTZ.dat
|
Merge branch 'newDataOldQuest' of git.irsamc.ups-tlse.fr:mveril/exdatabaseLCPQ into newDataOldQuest
|
2020-10-27 17:26:32 +01:00 |
|
sicl2_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
sicl2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Merge branch 'newDataOldQuest' of git.irsamc.ups-tlse.fr:mveril/exdatabaseLCPQ into newDataOldQuest
|
2020-10-27 17:26:32 +01:00 |
|
sicl2_SOS-CC2_aug-cc-pVTZ.dat
|
Merge branch 'newDataOldQuest' of git.irsamc.ups-tlse.fr:mveril/exdatabaseLCPQ into newDataOldQuest
|
2020-10-27 17:26:32 +01:00 |
|
sicl2_STEOM-CCSD_aug-cc-pVTZ.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
sicl2_TBE_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
sicl2_TBE(Full)_CBS.dat
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
silylidene_ADC(2.5)_aug-cc-pVTZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
silylidene_ADC(2)_aug-cc-pVTZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
silylidene_ADC(3)_aug-cc-pVTZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
silylidene_CC2_aug-cc-pVTZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
silylidene_CC3_6-31+G(d).dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
silylidene_CC3_aug-cc-pV5Z.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
silylidene_CC3_aug-cc-pVDZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
silylidene_CC3_aug-cc-pVQZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
silylidene_CC3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
silylidene_CC3(Full)_aug-cc-pCVQZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
silylidene_CC3(Full)_aug-cc-pVQZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
silylidene_CC3(SC)_aug-cc-pVQZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
silylidene_CCSD_aug-cc-pVTZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
silylidene_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
silylidene_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
silylidene_CCSDT_6-31+G(d).dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
silylidene_CCSDT_aug-cc-pVDZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
silylidene_CCSDT_aug-cc-pVTZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
silylidene_CCSDT-3_aug-cc-pVTZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
silylidene_CCSDTQ_6-31+G(d).dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
silylidene_CCSDTQ_aug-cc-pVDZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
silylidene_CCSDTQP_6-31+G(d).dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
silylidene_CIS(D)_aug-cc-pVTZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
silylidene_EOM-MP2_aug-cc-pVTZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
silylidene_FCI_aug-cc-pVDZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
silylidene_SCS-CC2 [TM]_aug-cc-pVTZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
silylidene_SCS-CC2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
silylidene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
silylidene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
silylidene_SOS-ADC(2)_[QM]_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
silylidene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
silylidene_SOS-CC2 [TM]_aug-cc-pVTZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
silylidene_SOS-CC2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
silylidene_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
silylidene_TBE_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
silylidene_TBE(Full)_CBS.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
streptocyanine-c1_ADC(2.5)_aug-cc-pVTZ_addon.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
streptocyanine-c1_ADC(2.5)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
streptocyanine-c1_ADC(2)_aug-cc-pVTZ_addon.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
streptocyanine-c1_ADC(2)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
streptocyanine-c1_ADC(3)_aug-cc-pVTZ_addon.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
streptocyanine-c1_ADC(3)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
streptocyanine-c1_CC2_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
streptocyanine-c1_CC2_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
streptocyanine-c1_CC3_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
streptocyanine-c1_CC3_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
streptocyanine-c1_CC3_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
streptocyanine-c1_CC3_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
streptocyanine-c1_CC3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
streptocyanine-c1_CC3(Full)_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
streptocyanine-c1_CCSD_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
streptocyanine-c1_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
streptocyanine-c1_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
streptocyanine-c1_CCSDT_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
streptocyanine-c1_CCSDT_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
streptocyanine-c1_CCSDT_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
streptocyanine-c1_CCSDT-3_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
streptocyanine-c1_CIS(D)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
streptocyanine-c1_CIS(D∞)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
streptocyanine-c1_EOM-MP2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
streptocyanine-c1_FCI_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
streptocyanine-c1_SCS-CC2_aug-cc-pVTZ.dat
|
Add missing geometry metadata
|
2020-10-27 17:26:26 +01:00 |
|
streptocyanine-c1_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
streptocyanine-c1_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Add missing geometry metadata
|
2020-10-27 17:26:26 +01:00 |
|
streptocyanine-c1_SOS-CC2_aug-cc-pVTZ.dat
|
Add missing geometry metadata
|
2020-10-27 17:26:26 +01:00 |
|
streptocyanine-c1_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
streptocyanine-c1_TBE_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
streptocyanine-c1_TBE(Full)_CBS.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
streptocyanine-c3_ADC(2.5)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
streptocyanine-c3_ADC(2)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
streptocyanine-c3_ADC(3)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
streptocyanine-c3_CC2_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
streptocyanine-c3_CC3_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
streptocyanine-c3_CCSD_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
streptocyanine-c3_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
streptocyanine-c3_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
streptocyanine-c3_CCSDT-3_aug-cc-pVTZ.dat
|
Fix CCSDT-3 and EOM-MP2 for QUEST#5
|
2020-11-09 16:40:05 +01:00 |
|
streptocyanine-c3_CIS(D)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
streptocyanine-c3_EOM-MP2_aug-cc-pVTZ.dat
|
Fix CCSDT-3 and EOM-MP2 for QUEST#5
|
2020-11-09 16:40:05 +01:00 |
|
streptocyanine-c3_SCS-CC2_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
streptocyanine-c3_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
streptocyanine-c3_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
streptocyanine-c3_SOS-CC2_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
streptocyanine-c3_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
streptocyanine-c3_TBE_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
streptocyanine-c5_ADC(2.5)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
streptocyanine-c5_ADC(2)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
streptocyanine-c5_ADC(3)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
streptocyanine-c5_CC2_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
streptocyanine-c5_CC3_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
streptocyanine-c5_CCSD_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
streptocyanine-c5_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
streptocyanine-c5_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
streptocyanine-c5_CCSDT-3_aug-cc-pVTZ.dat
|
Fix CCSDT-3 and EOM-MP2 for QUEST#5
|
2020-11-09 16:40:05 +01:00 |
|
streptocyanine-c5_CIS(D)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
streptocyanine-c5_EOM-MP2_aug-cc-pVTZ.dat
|
Fix CCSDT-3 and EOM-MP2 for QUEST#5
|
2020-11-09 16:40:05 +01:00 |
|
streptocyanine-c5_SCS-CC2_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
streptocyanine-c5_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
streptocyanine-c5_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
streptocyanine-c5_SOS-CC2_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
streptocyanine-c5_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
streptocyanine-c5_TBE_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
tetrazine_ADC(2.5)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
tetrazine_ADC(2)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
tetrazine_ADC(2)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
tetrazine_ADC(3)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
tetrazine_ADC(3)_aug-cc-pVTZ_double.dat
|
Replace QUEST#2,1 by QUEST#2,0
|
2021-11-03 13:29:12 +01:00 |
|
tetrazine_CASPT2_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
tetrazine_CASPT2_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
tetrazine_CASPT2_aug-cc-pVQZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
tetrazine_CASPT2_aug-cc-pVTZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
tetrazine_CC2_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
tetrazine_CC2_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
tetrazine_CC3_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
tetrazine_CC3_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
tetrazine_CC3_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
tetrazine_CC3_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
tetrazine_CC3_aug-cc-pVQZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
tetrazine_CC3_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
tetrazine_CC3_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
tetrazine_CC3_aug-cc-pVTZ_double.dat
|
Update QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
tetrazine_CC3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
tetrazine_CC3(Full)_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
tetrazine_CCSD_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
tetrazine_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
tetrazine_CCSDR(3)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
tetrazine_CCSDT_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
tetrazine_CCSDT_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
tetrazine_CCSDT_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
tetrazine_CCSDT_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
tetrazine_CCSDT-3_aug-cc-pVTZ_double.dat
|
Replace QUEST#2,1 by QUEST#2,0
|
2021-11-03 13:29:12 +01:00 |
|
tetrazine_CCSDT-3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
tetrazine_CIS(D)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
tetrazine_EOM-MP2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
tetrazine_exp.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
tetrazine_NEVPT2_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
tetrazine_PC-NEVPT2_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
tetrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
tetrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
tetrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
tetrazine_SC-NEVPT2_6-31+G(d)_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
tetrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
tetrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
tetrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat
|
Big fix for double and formamide
|
2021-11-03 13:29:12 +01:00 |
|
tetrazine_SCS-CC2_aug-cc-pVTZ.dat
|
Add missing geometry metadata
|
2020-10-27 17:26:26 +01:00 |
|
tetrazine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
tetrazine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Add missing geometry metadata
|
2020-10-27 17:26:26 +01:00 |
|
tetrazine_SOS-CC2_aug-cc-pVTZ.dat
|
Add missing geometry metadata
|
2020-10-27 17:26:26 +01:00 |
|
tetrazine_STEOM-CCSD_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
tetrazine_TBE_aug-cc-pVTZ_double.dat
|
Replace QUEST#2,1 by QUEST#2,0
|
2021-11-03 13:29:12 +01:00 |
|
tetrazine_TBE_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
tetrazine_TBE_CBS_double.dat
|
Fix excitation type
|
2020-11-09 16:04:25 +01:00 |
|
tetrazine_TBE(Full)_CBS.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
thioacetone_ADC(2.5)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
thioacetone_ADC(2)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
thioacetone_ADC(2)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
thioacetone_ADC(3)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
thioacetone_CC2_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
thioacetone_CC2_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
thioacetone_CC3_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
thioacetone_CC3_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
thioacetone_CC3_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
thioacetone_CC3_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
thioacetone_CC3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
thioacetone_CC3(Full)_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
thioacetone_CCSD_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
thioacetone_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
thioacetone_CCSDR(3)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
thioacetone_CCSDT_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
thioacetone_CCSDT_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
thioacetone_CCSDT_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
thioacetone_CCSDT-3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
thioacetone_CCSDTQ_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
thioacetone_CIS(D)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
thioacetone_EOM-MP2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
thioacetone_exp.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
thioacetone_FCI_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
thioacetone_NEVPT2_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
thioacetone_SCS-CC2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
thioacetone_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
thioacetone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
thioacetone_SOS-CC2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
thioacetone_STEOM-CCSD_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
thioacetone_TBE_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
thioacetone_TBE(Full)_CBS.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
thioacrolein_ADC(2.5)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
thioacrolein_ADC(2)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
thioacrolein_ADC(3)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
thioacrolein_CC2_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
thioacrolein_CC3_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
thioacrolein_CCSD_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
thioacrolein_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
thioacrolein_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
thioacrolein_CCSDT-3_aug-cc-pVTZ.dat
|
Fix CCSDT-3 and EOM-MP2 for QUEST#5
|
2020-11-09 16:40:05 +01:00 |
|
thioacrolein_CIS(D)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
thioacrolein_EOM-MP2_aug-cc-pVTZ.dat
|
Fix CCSDT-3 and EOM-MP2 for QUEST#5
|
2020-11-09 16:40:05 +01:00 |
|
thioacrolein_SCS-CC2_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
thioacrolein_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
thioacrolein_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
thioacrolein_SOS-CC2_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
thioacrolein_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
thioacrolein_TBE_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
thioformaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
thioformaldehyde_ADC(2.5)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
thioformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
thioformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
thioformaldehyde_CC2_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
thioformaldehyde_CC2_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
thioformaldehyde_CC3_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
thioformaldehyde_CC3_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
thioformaldehyde_CC3_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
thioformaldehyde_CC3_aug-cc-pVTZ_addon.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
thioformaldehyde_CC3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
thioformaldehyde_CC3_d-aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
thioformaldehyde_CCSD_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
thioformaldehyde_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
thioformaldehyde_CCSDT_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
thioformaldehyde_CCSDT_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
thioformaldehyde_CCSDT_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
thioformaldehyde_CCSDTQ_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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thioformaldehyde_EOM-MP2_aug-cc-pVTZ.dat
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Fix data for new methods
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2020-11-09 10:53:26 +01:00 |
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thioformaldehyde_exp.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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thioformaldehyde_FCI_aug-cc-pVDZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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thioformaldehyde_SCS-CC2_aug-cc-pVTZ.dat
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Add missing geometry metadata
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2020-10-27 17:26:26 +01:00 |
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thioformaldehyde_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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Some fixes and update on data
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2021-11-03 13:29:12 +01:00 |
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thioformaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
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Add missing geometry metadata
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2020-10-27 17:26:26 +01:00 |
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thioformaldehyde_SOS-CC2_aug-cc-pVTZ.dat
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Add missing geometry metadata
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2020-10-27 17:26:26 +01:00 |
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thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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thioformaldehyde_TBE_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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thioformaldehyde_TBE(Full)_CBS.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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thiophene_ADC(2.5)_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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thiophene_ADC(2)_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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thiophene_ADC(2)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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thiophene_ADC(3)_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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thiophene_CC2_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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thiophene_CC2_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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thiophene_CC3_6-31+G(d).dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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thiophene_CC3_aug-cc-pVDZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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thiophene_CC3_aug-cc-pVQZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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thiophene_CC3_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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thiophene_CC3_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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thiophene_CCSD_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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thiophene_CCSD(T)(a)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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thiophene_CCSDR(3)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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thiophene_CCSDT_6-31+G(d).dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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thiophene_CCSDT_aug-cc-pVDZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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thiophene_CCSDT-3_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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thiophene_CIS(D)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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thiophene_EOM-MP2_aug-cc-pVTZ.dat
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Fix data for new methods
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2020-11-09 10:53:26 +01:00 |
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thiophene_exp.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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thiophene_NEVPT2_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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thiophene_SCS-CC2_aug-cc-pVTZ.dat
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Fix data for new methods
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2020-11-09 10:53:26 +01:00 |
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thiophene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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Some fixes and update on data
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2021-11-03 13:29:12 +01:00 |
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thiophene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
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Fix data for new methods
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2020-11-09 10:53:26 +01:00 |
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thiophene_SOS-CC2_aug-cc-pVTZ.dat
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Fix data for new methods
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2020-11-09 10:53:26 +01:00 |
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thiophene_STEOM-CCSD_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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thiophene_TBE_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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thiophene_TBE(Full)_CBS.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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thiopropynal_ADC(2.5)_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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thiopropynal_ADC(2)_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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thiopropynal_ADC(2)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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thiopropynal_ADC(3)_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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thiopropynal_CC2_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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thiopropynal_CC2_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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thiopropynal_CC3_6-31+G(d).dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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thiopropynal_CC3_aug-cc-pVDZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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thiopropynal_CC3_aug-cc-pVQZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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thiopropynal_CC3_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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thiopropynal_CC3_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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thiopropynal_CC3(Full)_aug-cc-pVQZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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thiopropynal_CCSD_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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thiopropynal_CCSD(T)(a)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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thiopropynal_CCSDR(3)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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thiopropynal_CCSDT_6-31+G(d).dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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thiopropynal_CCSDT_aug-cc-pVDZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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thiopropynal_CCSDT-3_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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thiopropynal_CIS(D)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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thiopropynal_EOM-MP2_aug-cc-pVTZ.dat
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Fix data for new methods
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2020-11-09 10:53:26 +01:00 |
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thiopropynal_exp.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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thiopropynal_FCI_6-31+G(d).dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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thiopropynal_NEVPT2_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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thiopropynal_SCS-CC2_aug-cc-pVTZ.dat
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Add missing geometry metadata
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2020-10-27 17:26:26 +01:00 |
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thiopropynal_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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Some fixes and update on data
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2021-11-03 13:29:12 +01:00 |
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thiopropynal_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
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Add missing geometry metadata
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2020-10-27 17:26:26 +01:00 |
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thiopropynal_SOS-CC2_aug-cc-pVTZ.dat
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Add missing geometry metadata
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2020-10-27 17:26:26 +01:00 |
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thiopropynal_STEOM-CCSD_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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thiopropynal_TBE_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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thiopropynal_TBE(Full)_CBS.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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triazine_ADC(2.5)_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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triazine_ADC(2)_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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triazine_ADC(2)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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triazine_ADC(3)_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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triazine_CC2_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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triazine_CC2_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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triazine_CC3_6-31+G(d).dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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triazine_CC3_aug-cc-pVDZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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triazine_CC3_aug-cc-pVQZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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triazine_CC3_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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triazine_CC3_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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triazine_CCSD_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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triazine_CCSD(T)(a)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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triazine_CCSDR(3)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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triazine_CCSDT_6-31+G(d).dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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triazine_CCSDT_aug-cc-pVDZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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triazine_CCSDT-3_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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triazine_CIS(D)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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triazine_EOM-MP2_aug-cc-pVTZ.dat
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Fix data for new methods
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2020-11-09 10:53:26 +01:00 |
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triazine_exp.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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triazine_NEVPT2_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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triazine_SCS-CC2_aug-cc-pVTZ.dat
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Add missing geometry metadata
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2020-10-27 17:26:26 +01:00 |
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triazine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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Some fixes and update on data
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2021-11-03 13:29:12 +01:00 |
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triazine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
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Add missing geometry metadata
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2020-10-27 17:26:26 +01:00 |
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triazine_SOS-CC2_aug-cc-pVTZ.dat
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Add missing geometry metadata
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2020-10-27 17:26:26 +01:00 |
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triazine_STEOM-CCSD_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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triazine_TBE_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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triazine_TBE(Full)_CBS.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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twisted_dmabn_ADC(2.5)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_dmabn_ADC(2.5)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_dmabn_ADC(2)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_dmabn_ADC(2)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_dmabn_ADC(3)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_dmabn_ADC(3)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_dmabn_BSE@HF_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_dmabn_BSE@HF_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_dmabn_BSE@PBE0_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_dmabn_BSE@PBE0_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_dmabn_CC2_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_dmabn_CC2_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_dmabn_CC3_cc-pVDZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_dmabn_CC3_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_dmabn_CC3_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_dmabn_CCSD_aug-cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_dmabn_CCSD_cc-pVDZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_dmabn_CCSD_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_dmabn_CCSD_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_dmabn_CCSD(T)(a)*_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_dmabn_CCSD(T)(a)*_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_dmabn_CCSDR(3)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_dmabn_CCSDR(3)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_dmabn_CCSDT_cc-pVDZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_dmabn_CCSDT-3_cc-pVDZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_dmabn_CCSDT-3_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_dmabn_CCSDT-3_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_dmabn_CIS(D)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_dmabn_CIS(D)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_dmabn_EOM-MP2_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_dmabn_EOM-MP2_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_dmabn_RPA(D)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_dmabn_RPA(D)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_dmabn_SOPPA_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_dmabn_SOPPA_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_dmabn_TBE_aug-cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_dmabn_TBE_aug-cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_dmabn_TBE_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_dmabn_TBE_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_pp_ADC(2.5)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_pp_ADC(2.5)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_pp_ADC(2)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_pp_ADC(2)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_pp_ADC(3)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_pp_ADC(3)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_pp_BSE@HF_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_pp_BSE@HF_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_pp_BSE@PBE0_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_pp_BSE@PBE0_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_pp_CC2_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_pp_CC2_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_pp_CC3_cc-pVDZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_pp_CC3_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_pp_CC3_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_pp_CCSD_aug-cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_pp_CCSD_cc-pVDZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_pp_CCSD_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_pp_CCSD_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_pp_CCSD(T)(a)*_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_pp_CCSD(T)(a)*_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_pp_CCSDR(3)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_pp_CCSDR(3)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_pp_CCSDT_cc-pVDZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_pp_CCSDT-3_cc-pVDZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_pp_CCSDT-3_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_pp_CCSDT-3_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_pp_CIS(D)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_pp_CIS(D)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_pp_EOM-MP2_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_pp_EOM-MP2_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_pp_RPA(D)_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_pp_RPA(D)_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_pp_SOPPA_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_pp_SOPPA_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_pp_TBE_aug-cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_pp_TBE_aug-cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_pp_TBE_cc-pVQZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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twisted_pp_TBE_cc-pVTZ.dat
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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vinyl_RO-CC3_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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vinyl_RO-CCSD_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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vinyl_TBE_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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vinyl_U-CC3_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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vinyl_U-CCSD_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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water_ADC(2.5)_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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water_ADC(2.5)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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water_ADC(2)_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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water_ADC(2)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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water_ADC(3)_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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water_ADC(3)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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water_CC2_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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water_CC2_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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water_CC3_6-31+G(d).dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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water_CC3_aug-cc-pVDZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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water_CC3_aug-cc-pVQZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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water_CC3_aug-cc-pVTZ_addon.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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water_CC3_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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water_CC3_d-aug-cc-pVQZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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water_CC3_d-aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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water_CC3_t-aug-cc-pVQZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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water_CC3(Full)_aug-cc-pV5Z.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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water_CC3(Full)_aug-cc-pVQZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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water_CC3(Full)_d-aug-cc-pV5Z.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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water_CC3(Full)_d-aug-cc-pVQZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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water_CC3(Full)_t-aug-cc-pVQZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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water_CCSD_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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water_CCSD(T)(a)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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water_CCSDR(3)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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water_CCSDT_6-31+G(d).dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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water_CCSDT_aug-cc-pVDZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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water_CCSDT_aug-cc-pVQZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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water_CCSDT_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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water_CCSDT-3_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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water_CCSDTQ_6-31+G(d).dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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water_CCSDTQ_aug-cc-pVDZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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water_CCSDTQP_aug-cc-pVDZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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water_CIS(D)_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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water_CIS(D∞)_aug-cc-pVTZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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water_EOM-MP2_aug-cc-pVTZ.dat
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Fix data for new methods
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2020-11-09 10:53:26 +01:00 |
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water_exp.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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water_FCI_aug-cc-pVDZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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water_FCI_aug-cc-pVQZ.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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water_SCS-CC2_aug-cc-pVTZ.dat
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Fix data for new methods
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2020-11-09 10:53:26 +01:00 |
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water_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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Some fixes and update on data
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2021-11-03 13:29:12 +01:00 |
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water_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
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Fix data for new methods
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2020-11-09 10:53:26 +01:00 |
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water_SOS-CC2_aug-cc-pVTZ.dat
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Fix data for new methods
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2020-11-09 10:53:26 +01:00 |
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water_STEOM-CCSD_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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water_TBE_aug-cc-pVTZ.dat
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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water_TBE(Full)_CBS.dat
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
