| .. |
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acetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat
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Fix symmetry
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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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Fix symmetry
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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 symmetry
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2021-11-03 13:29:12 +01:00 |
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acetylene_ADC(2)_aug-cc-pVTZ.dat
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Fix symmetry
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2021-11-03 13:29:12 +01:00 |
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acetylene_ADC(3)_aug-cc-pVTZ_addon.dat
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Fix symmetry
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2021-11-03 13:29:12 +01:00 |
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acetylene_ADC(3)_aug-cc-pVTZ.dat
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Fix symmetry
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2021-11-03 13:29:12 +01:00 |
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acetylene_CC2_aug-cc-pVTZ_addon.dat
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Fix symmetry
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2021-11-03 13:29:12 +01:00 |
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acetylene_CC2_aug-cc-pVTZ.dat
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Fix symmetry
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2021-11-03 13:29:12 +01:00 |
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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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Fix symmetry
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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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Fix symmetry
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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 symmetry
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2021-11-03 13:29:12 +01:00 |
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acetylene_CCSD(T)(a)_aug-cc-pVTZ.dat
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Fix symmetry
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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 symmetry
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2021-11-03 13:29:12 +01:00 |
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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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Fix symmetry
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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 symmetry
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2021-11-03 13:29:12 +01:00 |
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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 symmetry
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2021-11-03 13:29:12 +01:00 |
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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 symmetry
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2021-11-03 13:29:12 +01:00 |
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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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Fix symmetry
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2021-11-03 13:29:12 +01:00 |
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acetylene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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Fix symmetry
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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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Fix symmetry
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2021-11-03 13:29:12 +01:00 |
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acetylene_SOS-CC2_aug-cc-pVTZ.dat
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Fix symmetry
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2021-11-03 13:29:12 +01:00 |
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acetylene_STEOM-CCSD_aug-cc-pVTZ.dat
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Fix symmetry
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2021-11-03 13:29:12 +01:00 |
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acetylene_TBE_aug-cc-pVTZ.dat
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Fix symmetry
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2021-11-03 13:29:12 +01:00 |
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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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cyanoacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat
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Fix symmetry
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2021-11-03 13:29:12 +01:00 |
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cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat
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Fix symmetry
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2021-11-03 13:29:12 +01:00 |
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cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat
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Fix symmetry
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2021-11-03 13:29:12 +01:00 |
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cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat
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Fix symmetry
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2021-11-03 13:29:12 +01:00 |
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cyanoacetylene_CC2_aug-cc-pVTZ_addon.dat
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Fix symmetry
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2021-11-03 13:29:12 +01:00 |
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cyanoacetylene_CC2_aug-cc-pVTZ.dat
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Fix symmetry
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2021-11-03 13:29:12 +01:00 |
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cyanoacetylene_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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cyanoacetylene_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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cyanoacetylene_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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cyanoacetylene_CC3_aug-cc-pVTZ_addon.dat
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Fix symmetry
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2021-11-03 13:29:12 +01:00 |
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cyanoacetylene_CC3_aug-cc-pVTZ.dat
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Fix symmetry
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2021-11-03 13:29:12 +01:00 |
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cyanoacetylene_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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cyanoacetylene_CCSD_aug-cc-pVTZ.dat
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Fix symmetry
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2021-11-03 13:29:12 +01:00 |
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cyanoacetylene_CCSD(T)(a)_aug-cc-pVTZ.dat
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Fix symmetry
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2021-11-03 13:29:12 +01:00 |
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cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat
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Fix symmetry
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2021-11-03 13:29:12 +01:00 |
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cyanoacetylene_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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cyanoacetylene_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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cyanoacetylene_CCSDT_aug-cc-pVTZ.dat
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Fix symmetry
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2021-11-03 13:29:12 +01:00 |
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cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat
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Fix symmetry
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2021-11-03 13:29:12 +01:00 |
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cyanoacetylene_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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cyanoacetylene_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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cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat
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Fix symmetry
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2021-11-03 13:29:12 +01:00 |
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cyanoacetylene_EOM-MP2_aug-cc-pVTZ.dat
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Fix symmetry
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2021-11-03 13:29:12 +01:00 |
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cyanoacetylene_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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cyanoacetylene_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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cyanoacetylene_SCS-CC2_aug-cc-pVTZ.dat
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Fix symmetry
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2021-11-03 13:29:12 +01:00 |
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cyanoacetylene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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Fix symmetry
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2021-11-03 13:29:12 +01:00 |
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cyanoacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
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Fix symmetry
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2021-11-03 13:29:12 +01:00 |
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cyanoacetylene_SOS-CC2_aug-cc-pVTZ.dat
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Fix symmetry
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2021-11-03 13:29:12 +01:00 |
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cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat
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Fix symmetry
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2021-11-03 13:29:12 +01:00 |
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cyanoacetylene_TBE_aug-cc-pVTZ.dat
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Fix symmetry
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2021-11-03 13:29:12 +01:00 |
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cyanoacetylene_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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cyanogen_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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cyanogen_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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cyanogen_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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cyanogen_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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cyanogen_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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cyanogen_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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cyanogen_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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cyanogen_CC3_aug-cc-pV5Z.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
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cyanogen_CC3_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
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cyanogen_CC3_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
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cyanogen_CC3_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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cyanogen_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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cyanogen_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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cyanogen_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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cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat
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Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
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cyanogen_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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cyanogen_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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cyanogen_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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cyanogen_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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cyanogen_CCSDT_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
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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
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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 |
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cyanogen_CIS(D)_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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cyanogen_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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cyanogen_FCI_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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cyanogen_FCI_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
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cyanogen_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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cyanogen_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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cyanogen_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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cyanogen_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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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 |
|
diazomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
diazomethane_ADC(2.5)_aug-cc-pVTZ.dat
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
diazomethane_ADC(2)_aug-cc-pVTZ.dat
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
diazomethane_ADC(3)_aug-cc-pVTZ.dat
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
diazomethane_CC2_aug-cc-pVTZ_addon.dat
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
diazomethane_CC2_aug-cc-pVTZ.dat
|
Fix symmetry
|
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
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
diazomethane_CC3_aug-cc-pVTZ.dat
|
Fix symmetry
|
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 symmetry
|
2021-11-03 13:29:12 +01:00 |
|
diazomethane_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
diazomethane_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
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
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
diazomethane_CCSDT-3_aug-cc-pVTZ.dat
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
diazomethane_CIS(D)_aug-cc-pVTZ.dat
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
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 symmetry
|
2021-11-03 13:29:12 +01:00 |
|
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 symmetry
|
2021-11-03 13:29:12 +01:00 |
|
diazomethane_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
diazomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
diazomethane_SOS-CC2_aug-cc-pVTZ.dat
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
diazomethane_TBE_aug-cc-pVTZ.dat
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
diazomethane_TBE(Full)_CBS.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
formaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_ADC(2.5)_aug-cc-pVTZ.dat
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_ADC(2)_aug-cc-pVTZ.dat
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_ADC(3)_aug-cc-pVTZ.dat
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_CC2_aug-cc-pVTZ_addon.dat
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_CC2_aug-cc-pVTZ.dat
|
Fix symmetry
|
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.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
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
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_CC3_aug-cc-pVTZ.dat
|
Fix symmetry
|
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
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Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix symmetry
|
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.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
formaldehyde_CCSDT_aug-cc-pVTZ.dat
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_CCSDT-3_aug-cc-pVTZ.dat
|
Fix symmetry
|
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.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
formaldehyde_CIS(D)_aug-cc-pVTZ.dat
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_EOM-MP2_aug-cc-pVTZ.dat
|
Fix symmetry
|
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_SCS-CC2_aug-cc-pVTZ.dat
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_SOS-CC2_aug-cc-pVTZ.dat
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_TBE_aug-cc-pVTZ.dat
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
formaldehyde_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
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
ketene_ADC(2.5)_aug-cc-pVTZ.dat
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
ketene_ADC(2)_aug-cc-pVTZ_addon.dat
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
ketene_ADC(2)_aug-cc-pVTZ.dat
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
ketene_ADC(3)_aug-cc-pVTZ_addon.dat
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
ketene_ADC(3)_aug-cc-pVTZ.dat
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
ketene_CC2_aug-cc-pVTZ_addon.dat
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
ketene_CC2_aug-cc-pVTZ.dat
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
ketene_CC3_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ketene_CC3_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ketene_CC3_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ketene_CC3_aug-cc-pVTZ_addon.dat
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
ketene_CC3_aug-cc-pVTZ.dat
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
ketene_CC3(Full)_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ketene_CC3(Full)_d-aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ketene_CCSD_aug-cc-pVTZ.dat
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
ketene_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
ketene_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
ketene_CCSDT_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ketene_CCSDT_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ketene_CCSDT_aug-cc-pVTZ.dat
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
ketene_CCSDT-3_aug-cc-pVTZ.dat
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
ketene_CIS(D)_aug-cc-pVTZ.dat
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
ketene_EOM-MP2_aug-cc-pVTZ.dat
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
ketene_FCI_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
ketene_SCS-CC2_aug-cc-pVTZ.dat
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
ketene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
ketene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
ketene_SOS-CC2_aug-cc-pVTZ.dat
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
ketene_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
ketene_TBE_aug-cc-pVTZ.dat
|
Fix symmetry
|
2021-11-03 13:29:12 +01:00 |
|
ketene_TBE(Full)_CBS.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
nitrosomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
nitrosomethane_ADC(2.5)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
nitrosomethane_ADC(2)_aug-cc-pVTZ_addon.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
nitrosomethane_ADC(2)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
nitrosomethane_ADC(3)_aug-cc-pVTZ_addon.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
nitrosomethane_ADC(3)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
nitrosomethane_CC2_aug-cc-pVTZ_addon.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
nitrosomethane_CC2_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
nitrosomethane_CC3_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
nitrosomethane_CC3_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
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.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
nitrosomethane_CCSD_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
nitrosomethane_CCSD(T)(a)_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
nitrosomethane_CCSDT_6-31+G(d).dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
nitrosomethane_CCSDT_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
nitrosomethane_CCSDT_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
nitrosomethane_CIS(D)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
nitrosomethane_EOM-MP2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
nitrosomethane_FCI_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
nitrosomethane_SCS-CC2_aug-cc-pVTZ.dat
|
Add missing geometry metadata
|
2020-10-27 17:26:26 +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
|
Add missing geometry metadata
|
2020-10-27 17:26:26 +01:00 |
|
nitrosomethane_SOS-CC2_aug-cc-pVTZ.dat
|
Add missing geometry metadata
|
2020-10-27 17:26:26 +01:00 |
|
nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
nitrosomethane_TBE_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
nitrosomethane_TBE(Full)_CBS.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
thioformaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
thioformaldehyde_ADC(2.5)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
thioformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
thioformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
thioformaldehyde_CC2_aug-cc-pVTZ_addon.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
thioformaldehyde_CC2_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
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
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
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
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
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
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
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
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
thioformaldehyde_EOM-MP2_aug-cc-pVTZ.dat
|
Fix data for new methods
|
2020-11-09 10:53:26 +01:00 |
|
thioformaldehyde_FCI_aug-cc-pVDZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
thioformaldehyde_SCS-CC2_aug-cc-pVTZ.dat
|
Add missing geometry metadata
|
2020-10-27 17:26:26 +01:00 |
|
thioformaldehyde_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
|
Some fixes and update on data
|
2021-11-03 13:29:12 +01:00 |
|
thioformaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
|
Add missing geometry metadata
|
2020-10-27 17:26:26 +01:00 |
|
thioformaldehyde_SOS-CC2_aug-cc-pVTZ.dat
|
Add missing geometry metadata
|
2020-10-27 17:26:26 +01:00 |
|
thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
thioformaldehyde_TBE_aug-cc-pVTZ.dat
|
Update data except QUEST#2
|
2021-11-03 13:29:12 +01:00 |
|
thioformaldehyde_TBE(Full)_CBS.dat
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
