| .. |
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acetaldehyde_ADC(2)_aug-cc-pVTZ.dat
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Regenerate QUEST#1
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2020-03-10 18:31:13 +01:00 |
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acetaldehyde_ADC(3)_aug-cc-pVTZ.dat
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Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
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acetaldehyde_CC2_aug-cc-pVTZ.dat
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Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
acetaldehyde_CC3_6-31+G(d).dat
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Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
acetaldehyde_CC3_aug-cc-pVDZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
acetaldehyde_CC3_aug-cc-pVTZ.dat
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Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
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acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat
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Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat
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Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
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acetaldehyde_CCSD_aug-cc-pVTZ.dat
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Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
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acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat
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Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
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acetaldehyde_CCSDT_6-31+G(d).dat
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Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
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acetaldehyde_CCSDT_aug-cc-pVDZ.dat
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Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
acetaldehyde_CCSDT_aug-cc-pVTZ.dat
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Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat
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Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
acetaldehyde_CIS(D)_aug-cc-pVTZ.dat
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Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
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acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat
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Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
acetaldehyde_exFCI_aug-cc-pVDZ.dat
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Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
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acetaldehyde_exFCI_aug-cc-pVTZ.dat
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Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
acetaldehyde_exp.dat
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Add CBS to experimental
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2020-03-20 10:32:24 +01:00 |
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acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat
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Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
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acetaldehyde_TBE_CBS.dat
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Regenerate QUEST#1
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2020-03-10 18:31:13 +01:00 |
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acetaldehyde_TBE(FC)_aug-cc-pVTZ.dat
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Regenerate QUEST#1
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2020-03-10 18:31:13 +01:00 |
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acetone_ADC(2)_aug-cc-pVTZ.dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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acetone_CC2_aug-cc-pVTZ.dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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acetone_CC3_6-31+G(d).dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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acetone_CC3_aug-cc-pVDZ.dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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acetone_CC3_aug-cc-pVTZ.dat
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Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
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acetone_CC3(FC)_6-31+G(d).dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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acetone_CC3(FC)_aug-cc-pVDZ.dat
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Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
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acetone_CC3(FC)_aug-cc-pVQZ.dat
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Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
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acetone_CC3(FC)_aug-cc-pVTZ.dat
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Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
acetone_CC3(Full)_aug-cc-pVQZ.dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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acetone_CCSD_aug-cc-pVTZ.dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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acetone_CCSDR(3)_aug-cc-pVTZ.dat
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Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
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acetone_CCSDT_6-31+G(d).dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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acetone_CCSDT_aug-cc-pVDZ.dat
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Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
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acetone_CCSDT_aug-cc-pVTZ.dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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acetone_CCSDT-3_aug-cc-pVTZ.dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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acetone_CCSDTQ_6-31+G(d).dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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acetone_CIS(D)_aug-cc-pVTZ.dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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acetone_exp.dat
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Add CBS to experimental
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2020-03-20 10:32:24 +01:00 |
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acetone_FCI_6-31+G(d).dat
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Add missing geometry and code
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2020-02-17 11:34:19 +01:00 |
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acetone_NEVPT2_aug-cc-pVTZ.dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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acetone_STEOM-CCSD_aug-cc-pVTZ.dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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acetone_TBE_CBS.dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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acetone_TBE(FC)_aug-cc-pVTZ.dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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acetylene_ADC(2)_aug-cc-pVTZ.dat
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Fix missing code
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2020-01-29 17:20:34 +01:00 |
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acetylene_ADC(3)_aug-cc-pVTZ.dat
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Fix missing code
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2020-01-29 17:20:34 +01:00 |
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acetylene_CC2_aug-cc-pVTZ.dat
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Fix missing code
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2020-01-29 17:20:34 +01:00 |
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acetylene_CC3_6-31+G(d).dat
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Regenerate QUEST#1
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2020-03-10 18:31:13 +01:00 |
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acetylene_CC3_aug-cc-pVDZ.dat
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Add code
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2020-01-29 17:20:34 +01:00 |
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acetylene_CC3_aug-cc-pVTZ.dat
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Regenerate QUEST#1
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2020-03-10 18:31:13 +01:00 |
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acetylene_CC3(FC)_aug-cc-pVDZ.dat
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Fix FC
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2020-03-15 17:49:22 +01:00 |
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acetylene_CC3(FC)_aug-cc-pVQZ.dat
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Fix FC
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2020-03-15 17:49:22 +01:00 |
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acetylene_CC3(FC)_aug-cc-pVTZ.dat
|
Fix FC
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2020-03-15 17:49:22 +01:00 |
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acetylene_CC3(FC)_d-aug-cc-pVQZ.dat
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Fix FC
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2020-03-15 17:49:22 +01:00 |
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acetylene_CC3(Full)_aug-cc-pV5Z.dat
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Add code for new CC3 files
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2020-01-29 17:20:34 +01:00 |
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acetylene_CC3(Full)_aug-cc-pVQZ.dat
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Add code for new CC3 files
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2020-01-29 17:20:34 +01:00 |
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acetylene_CC3(Full)_d-aug-cc-pV5Z.dat
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Add code for new CC3 files
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2020-01-29 17:20:34 +01:00 |
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acetylene_CC3(Full)_d-aug-cc-pVQZ.dat
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Add code for new CC3 files
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2020-01-29 17:20:34 +01:00 |
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acetylene_CCSD_aug-cc-pVTZ.dat
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Fix missing code
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2020-01-29 17:20:34 +01:00 |
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acetylene_CCSDR(3)_aug-cc-pVTZ.dat
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Fix filenames for CCSDR(3)
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2020-02-03 17:43:00 +01:00 |
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acetylene_CCSDT_6-31+G(d).dat
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Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
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acetylene_CCSDT_aug-cc-pVDZ.dat
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Add code
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2020-01-29 17:20:34 +01:00 |
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acetylene_CCSDT_aug-cc-pVTZ.dat
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Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
acetylene_CCSDT-3_aug-cc-pVTZ.dat
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Fix missing code
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2020-01-29 17:20:34 +01:00 |
|
acetylene_CCSDTQ_6-31+G(d).dat
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Regenerate QUEST#1
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2020-03-10 18:31:13 +01:00 |
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acetylene_CCSDTQ_aug-cc-pVDZ.dat
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Fix significative figures in datafiles
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2020-02-03 13:26:26 +01:00 |
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acetylene_CCSDTQ_aug-cc-pVTZ.dat
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Fix missing code
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2020-01-29 17:20:34 +01:00 |
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acetylene_CIS(D)_aug-cc-pVTZ.dat
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Fix missing code
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2020-01-29 17:20:34 +01:00 |
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acetylene_CIS(D∞)_aug-cc-pVTZ.dat
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Fix infinity doublon
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2020-02-27 12:11:00 +01:00 |
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acetylene_exFCI_aug-cc-pVDZ.dat
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Fix significative figures in datafiles
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2020-02-03 13:26:26 +01:00 |
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acetylene_exFCI_aug-cc-pVTZ.dat
|
Fix significative figures in datafiles
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2020-02-03 13:26:26 +01:00 |
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acetylene_exp.dat
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Add CBS to experimental
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2020-03-20 10:32:24 +01:00 |
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acetylene_STEOM-CCSD_aug-cc-pVTZ.dat
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Fix filenames for STEOM-CCSD
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2020-02-03 17:44:40 +01:00 |
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acetylene_TBE_CBS.dat
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Fix CBS filenames
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2020-02-03 17:41:37 +01:00 |
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acetylene_TBE(FC)_aug-cc-pVTZ.dat
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Rename and fix TBE and TBE(FC)
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2020-01-29 17:20:34 +01:00 |
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acrolein_ADC(2)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
acrolein_CASPT2_6-31+G(d).dat
|
Add data from table 1
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2020-03-26 16:30:20 +01:00 |
|
acrolein_CASPT2_aug-cc-pVDZ.dat
|
Add data from table 1
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2020-03-26 16:30:20 +01:00 |
|
acrolein_CASPT2_aug-cc-pVQZ.dat
|
Add data from table 1
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2020-03-26 16:30:20 +01:00 |
|
acrolein_CASPT2_aug-cc-pVTZ.dat
|
Add data from table 1
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2020-03-26 16:30:20 +01:00 |
|
acrolein_CC2_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
acrolein_CC3_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
acrolein_CC3_aug-cc-pVDZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
acrolein_CC3_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
acrolein_CC3(FC)_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
acrolein_CC3(FC)_aug-cc-pVDZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
acrolein_CC3(FC)_aug-cc-pVQZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
acrolein_CC3(FC)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
acrolein_CC3(Full)_aug-cc-pVQZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
acrolein_CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
acrolein_CCSDR(3)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
acrolein_CCSDT_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
acrolein_CCSDT_aug-cc-pVDZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
acrolein_CCSDT_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
acrolein_CCSDT-3_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
acrolein_CIS(D)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
acrolein_exFCI_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
acrolein_exp.dat
|
Add CBS to experimental
|
2020-03-20 10:32:24 +01:00 |
|
acrolein_FCI_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
acrolein_MS-CASPT2_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
acrolein_MS-CASPT2_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
acrolein_MS-CASPT2_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
acrolein_MS-CASPT2_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
acrolein_NEVPT2_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
acrolein_PC-NEVPT2_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
acrolein_PC-NEVPT2_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
acrolein_PC-NEVPT2_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
acrolein_PC-NEVPT2_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
acrolein_SC-NEVPT2_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
acrolein_SC-NEVPT2_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
acrolein_SC-NEVPT2_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
acrolein_SC-NEVPT2_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
acrolein_STEOM-CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
acrolein_TBE_CBS.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
acrolein_TBE(FC)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
acrolein_XMS-CASPT2_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
acrolein_XMS-CASPT2_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
acrolein_XMS-CASPT2_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
acrolein_XMS-CASPT2_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
ammonia_ADC(2)_aug-cc-pVTZ.dat
|
Fix excited state for ammonia
|
2020-01-29 17:20:34 +01:00 |
|
ammonia_ADC(3)_aug-cc-pVTZ.dat
|
Fix excited state for ammonia
|
2020-01-29 17:20:34 +01:00 |
|
ammonia_CC2_aug-cc-pVTZ.dat
|
Fix excited state for ammonia
|
2020-01-29 17:20:34 +01:00 |
|
ammonia_CC3_6-31+G(d).dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
ammonia_CC3_aug-cc-pVDZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
ammonia_CC3_aug-cc-pVQZ.dat
|
Fix excited state for ammonia
|
2020-01-29 17:20:34 +01:00 |
|
ammonia_CC3_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
ammonia_CC3(FC)_aug-cc-pVDZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
ammonia_CC3(FC)_aug-cc-pVQZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
ammonia_CC3(FC)_aug-cc-pVTZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
ammonia_CC3(FC)_d-aug-cc-pVQZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
ammonia_CC3(FC)_d-aug-cc-pVTZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
ammonia_CC3(FC)_t-aug-cc-pVQZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
ammonia_CC3(Full)_aug-cc-pV5Z.dat
|
Fix excited state for ammonia
|
2020-01-29 17:20:34 +01:00 |
|
ammonia_CC3(Full)_aug-cc-pVQZ.dat
|
Fix excited state for ammonia
|
2020-01-29 17:20:34 +01:00 |
|
ammonia_CC3(Full)_d-aug-cc-pV5Z.dat
|
Fix excited state for ammonia
|
2020-01-29 17:20:34 +01:00 |
|
ammonia_CC3(Full)_d-aug-cc-pVQZ.dat
|
Fix excited state for ammonia
|
2020-01-29 17:20:34 +01:00 |
|
ammonia_CC3(Full)_t-aug-cc-pVQZ.dat
|
Fix excited state for ammonia
|
2020-01-29 17:20:34 +01:00 |
|
ammonia_CCSD_aug-cc-pVTZ.dat
|
Fix excited state for ammonia
|
2020-01-29 17:20:34 +01:00 |
|
ammonia_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix filenames for CCSDR(3)
|
2020-02-03 17:43:00 +01:00 |
|
ammonia_CCSDT_6-31+G(d).dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
ammonia_CCSDT_aug-cc-pVDZ.dat
|
Fix excited state for ammonia
|
2020-01-29 17:20:34 +01:00 |
|
ammonia_CCSDT_aug-cc-pVQZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
ammonia_CCSDT_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
ammonia_CCSDT-3_aug-cc-pVTZ.dat
|
Fix excited state for ammonia
|
2020-01-29 17:20:34 +01:00 |
|
ammonia_CCSDTQ_6-31+G(d).dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
ammonia_CCSDTQ_aug-cc-pVDZ.dat
|
Fix excited state for ammonia
|
2020-01-29 17:20:34 +01:00 |
|
ammonia_CCSDTQ_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
ammonia_CCSDTQP_aug-cc-pVDZ.dat
|
Fix excited state for ammonia
|
2020-01-29 17:20:34 +01:00 |
|
ammonia_CIS(D)_aug-cc-pVTZ.dat
|
Fix excited state for ammonia
|
2020-01-29 17:20:34 +01:00 |
|
ammonia_CIS(D∞)_aug-cc-pVTZ.dat
|
Fix infinity doublon
|
2020-02-27 12:11:00 +01:00 |
|
ammonia_exFCI_aug-cc-pVDZ.dat
|
Fix excited state for ammonia
|
2020-01-29 17:20:34 +01:00 |
|
ammonia_exFCI_aug-cc-pVQZ.dat
|
Fix transition for ammonia
|
2020-01-29 17:20:34 +01:00 |
|
ammonia_exFCI_aug-cc-pVTZ.dat
|
Fix excited state for ammonia
|
2020-01-29 17:20:34 +01:00 |
|
ammonia_exp.dat
|
Add CBS to experimental
|
2020-03-20 10:32:24 +01:00 |
|
ammonia_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix filenames for STEOM-CCSD
|
2020-02-03 17:44:40 +01:00 |
|
ammonia_TBE_CBS.dat
|
Fix CBS filenames
|
2020-02-03 17:41:37 +01:00 |
|
ammonia_TBE(FC)_aug-cc-pVTZ.dat
|
Fix excited state for ammonia
|
2020-01-29 17:20:34 +01:00 |
|
benzene_ADC(2)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
benzene_CASPT2_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
benzene_CASPT2_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
benzene_CASPT2_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
benzene_CASPT2_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
benzene_CC2_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
benzene_CC3_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
benzene_CC3_aug-cc-pVDZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
benzene_CC3_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
benzene_CC3(FC)_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
benzene_CC3(FC)_aug-cc-pVDZ.dat
|
Fix QUEST#3
|
2020-03-07 12:45:37 +01:00 |
|
benzene_CC3(FC)_aug-cc-pVQZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
benzene_CC3(FC)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
benzene_CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
benzene_CCSDR(3)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
benzene_CCSDT_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
benzene_CCSDT_aug-cc-pVDZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
benzene_CCSDT_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
benzene_CCSDT-3_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
benzene_CIS(D)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
benzene_exFCI_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
benzene_exFCI_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
benzene_exFCI_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
benzene_exFCI_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
benzene_exp.dat
|
Add CBS to experimental
|
2020-03-20 10:32:24 +01:00 |
|
benzene_MS-CASPT2_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
benzene_MS-CASPT2_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
benzene_MS-CASPT2_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
benzene_MS-CASPT2_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
benzene_NEVPT2_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
benzene_PC-NEVPT2_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
benzene_PC-NEVPT2_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
benzene_PC-NEVPT2_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
benzene_PC-NEVPT2_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
benzene_SC-NEVPT2_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
benzene_SC-NEVPT2_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
benzene_SC-NEVPT2_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
benzene_SC-NEVPT2_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
benzene_STEOM-CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
benzene_TBE_CBS.dat
|
Add DOI for TBE
|
2020-02-17 11:34:19 +01:00 |
|
benzene_TBE(FC)_aug-cc-pVTZ.dat
|
Add DOI for TBE
|
2020-02-17 11:34:19 +01:00 |
|
benzene_XMS-CASPT2_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
benzene_XMS-CASPT2_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
benzene_XMS-CASPT2_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
benzene_XMS-CASPT2_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
beryllium_CASPT2_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
beryllium_CASPT2_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
beryllium_CASPT2_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
beryllium_CASPT2_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
beryllium_CC3_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
beryllium_CC3_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
beryllium_CC3_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
beryllium_CC3_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
beryllium_CCSDT_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
beryllium_CCSDT_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
beryllium_CCSDT_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
beryllium_CCSDT_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
beryllium_CCSDTQ_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
beryllium_CCSDTQ_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
beryllium_CCSDTQ_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
beryllium_CCSDTQ_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
beryllium_exFCI_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
beryllium_exFCI_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
beryllium_exFCI_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
beryllium_exFCI_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
beryllium_NEVPT2_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
beryllium_NEVPT2_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
beryllium_NEVPT2_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
beryllium_NEVPT2_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
butadiene_ADC(2)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
butadiene_CASPT2_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
butadiene_CASPT2_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
butadiene_CASPT2_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
butadiene_CASPT2_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
butadiene_CC2_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
butadiene_CC3_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
butadiene_CC3_aug-cc-pVDZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
butadiene_CC3_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
butadiene_CC3_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
butadiene_CC3(FC)_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
butadiene_CC3(FC)_aug-cc-pVDZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
butadiene_CC3(FC)_aug-cc-pVQZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
butadiene_CC3(FC)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
butadiene_CC3(FC)_d-aug-cc-pVQZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
butadiene_CC3(Full)_aug-cc-pVQZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
butadiene_CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
butadiene_CCSDR(3)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
butadiene_CCSDT_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
butadiene_CCSDT_aug-cc-pVDZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
butadiene_CCSDT_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
butadiene_CCSDT-3_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
butadiene_CCSDTQ_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
butadiene_CIS(D)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
butadiene_exFCI_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
butadiene_exFCI_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
butadiene_exFCI_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
butadiene_exFCI_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
butadiene_exp.dat
|
Add CBS to experimental
|
2020-03-20 10:32:24 +01:00 |
|
butadiene_FCI_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
butadiene_NEVPT2_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
butadiene_PC-NEVPT2_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
butadiene_PC-NEVPT2_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
butadiene_PC-NEVPT2_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
butadiene_PC-NEVPT2_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
butadiene_SC-NEVPT2_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
butadiene_SC-NEVPT2_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
butadiene_SC-NEVPT2_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
butadiene_SC-NEVPT2_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
butadiene_STEOM-CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
butadiene_TBE_CBS.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
butadiene_TBE(FC)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
carbon_dimer_CASPT2_6-31+G(d).dat
|
Fix carbon_dimer symmetry
|
2020-03-27 14:13:27 +01:00 |
|
carbon_dimer_CASPT2_aug-cc-pVDZ.dat
|
Fix carbon_dimer symmetry
|
2020-03-27 14:13:27 +01:00 |
|
carbon_dimer_CASPT2_aug-cc-pVQZ.dat
|
Fix carbon_dimer symmetry
|
2020-03-27 14:13:27 +01:00 |
|
carbon_dimer_CASPT2_aug-cc-pVTZ.dat
|
Fix carbon_dimer symmetry
|
2020-03-27 14:13:27 +01:00 |
|
carbon_dimer_CC3_6-31+G(d).dat
|
Fix carbon_dimer symmetry
|
2020-03-27 14:13:27 +01:00 |
|
carbon_dimer_CC3_aug-cc-pVDZ.dat
|
Fix carbon_dimer symmetry
|
2020-03-27 14:13:27 +01:00 |
|
carbon_dimer_CC3_aug-cc-pVQZ.dat
|
Fix carbon_dimer symmetry
|
2020-03-27 14:13:27 +01:00 |
|
carbon_dimer_CC3_aug-cc-pVTZ.dat
|
Fix carbon_dimer symmetry
|
2020-03-27 14:13:27 +01:00 |
|
carbon_dimer_CCSDT_6-31+G(d).dat
|
Fix carbon_dimer symmetry
|
2020-03-27 14:13:27 +01:00 |
|
carbon_dimer_CCSDT_aug-cc-pVDZ.dat
|
Fix carbon_dimer symmetry
|
2020-03-27 14:13:27 +01:00 |
|
carbon_dimer_CCSDT_aug-cc-pVQZ.dat
|
Fix carbon_dimer symmetry
|
2020-03-27 14:13:27 +01:00 |
|
carbon_dimer_CCSDT_aug-cc-pVTZ.dat
|
Fix carbon_dimer symmetry
|
2020-03-27 14:13:27 +01:00 |
|
carbon_dimer_CCSDTQ_6-31+G(d).dat
|
Fix carbon_dimer symmetry
|
2020-03-27 14:13:27 +01:00 |
|
carbon_dimer_CCSDTQ_aug-cc-pVDZ.dat
|
Fix carbon_dimer symmetry
|
2020-03-27 14:13:27 +01:00 |
|
carbon_dimer_CCSDTQ_aug-cc-pVTZ.dat
|
Fix carbon_dimer symmetry
|
2020-03-27 14:13:27 +01:00 |
|
carbon_dimer_CCSDTQP_6-31+G(d).dat
|
Fix carbon_dimer symmetry
|
2020-03-27 14:13:27 +01:00 |
|
carbon_dimer_CCSDTQP_aug-cc-pVDZ.dat
|
Fix carbon_dimer symmetry
|
2020-03-27 14:13:27 +01:00 |
|
carbon_dimer_exFCI_6-31+G(d).dat
|
Fix carbon_dimer symmetry
|
2020-03-27 14:13:27 +01:00 |
|
carbon_dimer_exFCI_aug-cc-pVDZ.dat
|
Fix carbon_dimer symmetry
|
2020-03-27 14:13:27 +01:00 |
|
carbon_dimer_exFCI_aug-cc-pVQZ.dat
|
Fix carbon_dimer symmetry
|
2020-03-27 14:13:27 +01:00 |
|
carbon_dimer_exFCI_aug-cc-pVTZ.dat
|
Fix carbon_dimer symmetry
|
2020-03-27 14:13:27 +01:00 |
|
carbon_dimer_PC-NEVPT2_6-31+G(d).dat
|
Fix carbon_dimer symmetry
|
2020-03-27 14:13:27 +01:00 |
|
carbon_dimer_PC-NEVPT2_aug-cc-pVDZ.dat
|
Fix carbon_dimer symmetry
|
2020-03-27 14:13:27 +01:00 |
|
carbon_dimer_PC-NEVPT2_aug-cc-pVQZ.dat
|
Fix carbon_dimer symmetry
|
2020-03-27 14:13:27 +01:00 |
|
carbon_dimer_PC-NEVPT2_aug-cc-pVTZ.dat
|
Fix carbon_dimer symmetry
|
2020-03-27 14:13:27 +01:00 |
|
carbon_dimer_SC-NEVPT2_6-31+G(d).dat
|
Fix carbon_dimer symmetry
|
2020-03-27 14:13:27 +01:00 |
|
carbon_dimer_SC-NEVPT2_aug-cc-pVDZ.dat
|
Fix carbon_dimer symmetry
|
2020-03-27 14:13:27 +01:00 |
|
carbon_dimer_SC-NEVPT2_aug-cc-pVQZ.dat
|
Fix carbon_dimer symmetry
|
2020-03-27 14:13:27 +01:00 |
|
carbon_dimer_SC-NEVPT2_aug-cc-pVTZ.dat
|
Fix carbon_dimer symmetry
|
2020-03-27 14:13:27 +01:00 |
|
carbon_monoxide_ADC(2)_aug-cc-pVTZ.dat
|
Fix carbon monxide data
|
2020-02-27 13:11:58 +01:00 |
|
carbon_monoxide_ADC(3)_aug-cc-pVTZ.dat
|
Fix carbon monxide data
|
2020-02-27 13:11:58 +01:00 |
|
carbon_monoxide_CC2_aug-cc-pVTZ.dat
|
Fix carbon monxide data
|
2020-02-27 13:11:58 +01:00 |
|
carbon_monoxide_CC3_6-31+G(d).dat
|
Fix QUEST#1
|
2020-03-10 19:34:50 +01:00 |
|
carbon_monoxide_CC3_aug-cc-pVDZ.dat
|
Fix carbon monxide data
|
2020-02-27 13:11:58 +01:00 |
|
carbon_monoxide_CC3_aug-cc-pVQZ.dat
|
Fix carbon monxide data
|
2020-02-27 13:11:58 +01:00 |
|
carbon_monoxide_CC3_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
carbon_monoxide_CCSD_aug-cc-pVTZ.dat
|
Fix carbon monxide data
|
2020-02-27 13:11:58 +01:00 |
|
carbon_monoxide_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix state number
|
2020-02-17 12:42:25 +01:00 |
|
carbon_monoxide_CCSDT_6-31+G(d).dat
|
Fix QUEST#1
|
2020-03-10 19:34:50 +01:00 |
|
carbon_monoxide_CCSDT_aug-cc-pVDZ.dat
|
Fix carbon monxide data
|
2020-02-27 13:11:58 +01:00 |
|
carbon_monoxide_CCSDT_aug-cc-pVQZ.dat
|
Fix carbon monxide data
|
2020-02-27 13:11:58 +01:00 |
|
carbon_monoxide_CCSDT_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
carbon_monoxide_CCSDT-3_aug-cc-pVTZ.dat
|
Fix state number
|
2020-02-17 12:42:25 +01:00 |
|
carbon_monoxide_CCSDTQ_6-31+G(d).dat
|
Fix QUEST#1
|
2020-03-10 19:34:50 +01:00 |
|
carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat
|
Fix carbon monxide data
|
2020-02-27 13:11:58 +01:00 |
|
carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat
|
Fix carbon monxide data
|
2020-02-27 13:11:58 +01:00 |
|
carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
carbon_monoxide_CIS(D∞)_aug-cc-pVTZ.dat
|
Fix carbon monxide data
|
2020-02-27 13:11:58 +01:00 |
|
carbon_monoxide_exFCI_aug-cc-pVDZ.dat
|
Fix carbon monxide data
|
2020-02-27 13:11:58 +01:00 |
|
carbon_monoxide_exFCI_aug-cc-pVQZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
carbon_monoxide_exFCI_aug-cc-pVTZ.dat
|
Fix carbon monxide data
|
2020-02-27 13:11:58 +01:00 |
|
carbon_monoxide_exp.dat
|
Add CBS to experimental
|
2020-03-20 10:32:24 +01:00 |
|
carbon_monoxide_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix carbon monxide data
|
2020-02-27 13:11:58 +01:00 |
|
carbon_monoxide_TBE_CBS.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
carbon_monoxide_TBE(FC)_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
carbon_trimer_CASPT2_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
carbon_trimer_CASPT2_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
carbon_trimer_CASPT2_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
carbon_trimer_CASPT2_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
carbon_trimer_CC3_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
carbon_trimer_CC3_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
carbon_trimer_CC3_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
carbon_trimer_CC3_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
carbon_trimer_CCSDT_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
carbon_trimer_CCSDT_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
carbon_trimer_CCSDT_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
carbon_trimer_CCSDT_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
carbon_trimer_CCSDTQ_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
carbon_trimer_CCSDTQ_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
carbon_trimer_exFCI_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
carbon_trimer_exFCI_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
carbon_trimer_exFCI_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
carbon_trimer_exFCI_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
carbon_trimer_PC-NEVPT2_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
carbon_trimer_PC-NEVPT2_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
carbon_trimer_PC-NEVPT2_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
carbon_trimer_PC-NEVPT2_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
carbon_trimer_SC-NEVPT2_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
carbon_trimer_SC-NEVPT2_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
carbon_trimer_SC-NEVPT2_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
carbon_trimer_SC-NEVPT2_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyanoacetylene_CC2_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyanoacetylene_CC3_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyanoacetylene_CC3_aug-cc-pV5Z.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyanoacetylene_CC3_aug-cc-pVDZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyanoacetylene_CC3_aug-cc-pVQZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyanoacetylene_CC3_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyanoacetylene_CC3(FC)_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyanoacetylene_CC3(FC)_aug-cc-pV5Z.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyanoacetylene_CC3(FC)_d-aug-cc-pVQZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyanoacetylene_CC3(Full)_d-aug-cc-pVQZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyanoacetylene_CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyanoacetylene_CCSDT_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyanoacetylene_CCSDT_aug-cc-pVDZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyanoacetylene_CCSDT_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyanoacetylene_CCSDTQ_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyanoacetylene_exp.dat
|
Add CBS to experimental
|
2020-03-20 10:32:24 +01:00 |
|
cyanoacetylene_FCI_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyanoacetylene_FCI_aug-cc-pVDZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyanoacetylene_TBE_CBS.dat
|
Add DOI for TBE
|
2020-02-17 11:34:19 +01:00 |
|
cyanoacetylene_TBE(FC)_aug-cc-pVTZ.dat
|
Add DOI for TBE
|
2020-02-17 11:34:19 +01:00 |
|
cyanoformaldehyde_ADC(2)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyanoformaldehyde_CC2_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyanoformaldehyde_CC3_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyanoformaldehyde_CC3_aug-cc-pVDZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyanoformaldehyde_CC3_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyanoformaldehyde_CC3(FC)_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyanoformaldehyde_CC3(FC)_aug-cc-pVDZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyanoformaldehyde_CC3(FC)_aug-cc-pVQZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyanoformaldehyde_CC3(FC)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyanoformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyanoformaldehyde_CC3(Full)_aug-cc-pVQZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyanoformaldehyde_CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyanoformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyanoformaldehyde_CCSDT_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyanoformaldehyde_CCSDT_aug-cc-pVDZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyanoformaldehyde_CCSDT_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyanoformaldehyde_CCSDT-3_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyanoformaldehyde_CIS(D)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyanoformaldehyde_exp.dat
|
Add CBS to experimental
|
2020-03-20 10:32:24 +01:00 |
|
cyanoformaldehyde_FCI_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyanoformaldehyde_NEVPT2_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyanoformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyanoformaldehyde_TBE_CBS.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyanoformaldehyde_TBE(FC)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyanogen_ADC(2)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyanogen_CC2_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyanogen_CC3_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyanogen_CC3_aug-cc-pV5Z.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyanogen_CC3_aug-cc-pVDZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyanogen_CC3_aug-cc-pVQZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyanogen_CC3_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyanogen_CC3(FC)_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyanogen_CC3(FC)_aug-cc-pV5Z.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyanogen_CC3(FC)_aug-cc-pVDZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyanogen_CC3(FC)_aug-cc-pVQZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyanogen_CC3(FC)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyanogen_CC3(Full)_aug-cc-pVQZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyanogen_CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyanogen_CCSDR(3)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyanogen_CCSDT_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyanogen_CCSDT_aug-cc-pVDZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyanogen_CCSDT_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyanogen_CCSDT-3_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyanogen_CCSDTQ_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyanogen_CCSDTQ_aug-cc-pVDZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyanogen_CIS(D)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyanogen_exp.dat
|
Add CBS to experimental
|
2020-03-20 10:32:24 +01:00 |
|
cyanogen_FCI_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyanogen_FCI_aug-cc-pVDZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyanogen_TBE_CBS.dat
|
Add DOI for TBE
|
2020-02-17 11:34:19 +01:00 |
|
cyanogen_TBE(FC)_aug-cc-pVTZ.dat
|
Add DOI for TBE
|
2020-02-17 11:34:19 +01:00 |
|
cyclopentadiene_ADC(2)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopentadiene_CC2_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopentadiene_CC3_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopentadiene_CC3_aug-cc-pVDZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopentadiene_CC3_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopentadiene_CC3(FC)_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopentadiene_CC3(FC)_aug-cc-pVDZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopentadiene_CC3(FC)_aug-cc-pVQZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopentadiene_CC3(FC)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopentadiene_CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopentadiene_CCSDR(3)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopentadiene_CCSDT_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopentadiene_CCSDT_aug-cc-pVDZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopentadiene_CCSDT_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopentadiene_CCSDT-3_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopentadiene_CIS(D)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopentadiene_exp.dat
|
Add CBS to experimental
|
2020-03-20 10:32:24 +01:00 |
|
cyclopentadiene_NEVPT2_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopentadiene_STEOM-CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopentadiene_TBE_CBS.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopentadiene_TBE(FC)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopropene_ADC(2)_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
cyclopropene_ADC(3)_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
cyclopropene_CC2_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
cyclopropene_CC3_6-31+G(d).dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
cyclopropene_CC3_aug-cc-pVDZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
cyclopropene_CC3_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
cyclopropene_CC3(FC)_aug-cc-pVDZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
cyclopropene_CC3(FC)_aug-cc-pVQZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
cyclopropene_CC3(FC)_aug-cc-pVTZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
cyclopropene_CC3(Full)_aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
cyclopropene_CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
cyclopropene_CCSDR(3)_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
cyclopropene_CCSDT_6-31+G(d).dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
cyclopropene_CCSDT_aug-cc-pVDZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
cyclopropene_CCSDT_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
cyclopropene_CCSDT-3_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
cyclopropene_CIS(D)_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
cyclopropene_CIS(D∞)_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
cyclopropene_exFCI_aug-cc-pVDZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
cyclopropene_exFCI_aug-cc-pVTZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
cyclopropene_exp.dat
|
Add CBS to experimental
|
2020-03-20 10:32:24 +01:00 |
|
cyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
cyclopropene_TBE_CBS.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
cyclopropene_TBE(FC)_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
cyclopropenethione_ADC(2)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopropenethione_CC2_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopropenethione_CC3_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopropenethione_CC3_aug-cc-pVDZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopropenethione_CC3_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopropenethione_CC3(FC)_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopropenethione_CC3(FC)_aug-cc-pV5Z.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopropenethione_CC3(FC)_aug-cc-pVDZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopropenethione_CC3(FC)_aug-cc-pVQZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopropenethione_CC3(FC)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopropenethione_CC3(FC)_d-aug-cc-pVQZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopropenethione_CC3(Full)_aug-cc-pVQZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopropenethione_CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopropenethione_CCSDR(3)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopropenethione_CCSDT_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopropenethione_CCSDT_aug-cc-pVDZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopropenethione_CCSDT_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopropenethione_CCSDT-3_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopropenethione_CCSDTQ_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopropenethione_CIS(D)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopropenethione_FCI_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyclopropenethione_NEVPT2_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopropenethione_STEOM-CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopropenethione_TBE_CBS.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopropenethione_TBE(FC)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopropenone_ADC(2)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopropenone_CC2_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopropenone_CC3_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopropenone_CC3_aug-cc-pVDZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopropenone_CC3_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopropenone_CC3(FC)_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopropenone_CC3(FC)_aug-cc-pV5Z.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopropenone_CC3(FC)_aug-cc-pVDZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopropenone_CC3(FC)_aug-cc-pVQZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopropenone_CC3(FC)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopropenone_CC3(FC)_d-aug-cc-pVQZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopropenone_CC3(Full)_aug-cc-pVQZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopropenone_CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopropenone_CCSDR(3)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopropenone_CCSDT_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopropenone_CCSDT_aug-cc-pVDZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopropenone_CCSDT_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopropenone_CCSDT-3_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopropenone_CCSDTQ_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopropenone_CIS(D)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopropenone_exp.dat
|
Add CBS to experimental
|
2020-03-20 10:32:24 +01:00 |
|
cyclopropenone_FCI_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyclopropenone_NEVPT2_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopropenone_STEOM-CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopropenone_TBE_CBS.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
cyclopropenone_TBE(FC)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
diacetylene_ADC(2)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
diacetylene_CC2_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
diacetylene_CC3_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
diacetylene_CC3_aug-cc-pV5Z.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
diacetylene_CC3_aug-cc-pVDZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
diacetylene_CC3_aug-cc-pVQZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
diacetylene_CC3_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
diacetylene_CC3(FC)_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
diacetylene_CC3(FC)_aug-cc-pV5Z.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
diacetylene_CC3(FC)_aug-cc-pVDZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
diacetylene_CC3(FC)_aug-cc-pVQZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
diacetylene_CC3(FC)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
diacetylene_CC3(FC)_d-aug-cc-pVQZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
diacetylene_CC3(Full)_aug-cc-pVQZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
diacetylene_CC3(Full)_d-aug-cc-pVQZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
diacetylene_CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
diacetylene_CCSDR(3)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
diacetylene_CCSDT_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
diacetylene_CCSDT_aug-cc-pVDZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
diacetylene_CCSDT_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
diacetylene_CCSDT-3_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
diacetylene_CCSDTQ_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
diacetylene_CCSDTQ_aug-cc-pVDZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
diacetylene_CIS(D)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
diacetylene_exp.dat
|
Add CBS to experimental
|
2020-03-20 10:32:24 +01:00 |
|
diacetylene_FCI_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
diacetylene_FCI_aug-cc-pVDZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
diacetylene_NEVPT2_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
diacetylene_STEOM-CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
diacetylene_TBE_CBS.dat
|
Fix diacetylene
|
2020-02-17 11:34:19 +01:00 |
|
diacetylene_TBE(FC)_aug-cc-pVTZ.dat
|
Fix diacetylene
|
2020-02-17 11:34:19 +01:00 |
|
diazomethane_ADC(2)_aug-cc-pVTZ.dat
|
Fix excitations for diazomethane
|
2020-01-29 17:20:34 +01:00 |
|
diazomethane_ADC(3)_aug-cc-pVTZ.dat
|
Fix excitations for diazomethane
|
2020-01-29 17:20:34 +01:00 |
|
diazomethane_CC2_aug-cc-pVTZ.dat
|
Fix excitations for diazomethane
|
2020-01-29 17:20:34 +01:00 |
|
diazomethane_CC3_6-31+G(d).dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
diazomethane_CC3_aug-cc-pVDZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
diazomethane_CC3_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
diazomethane_CC3(FC)_aug-cc-pVDZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
diazomethane_CC3(FC)_aug-cc-pVQZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
diazomethane_CC3(FC)_aug-cc-pVTZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
diazomethane_CC3(Full)_aug-cc-pVQZ.dat
|
Fix excitations for diazomethane
|
2020-01-29 17:20:34 +01:00 |
|
diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat
|
Fix excitations for diazomethane
|
2020-01-29 17:20:34 +01:00 |
|
diazomethane_CCSD_aug-cc-pVTZ.dat
|
Fix excitations for diazomethane
|
2020-01-29 17:20:34 +01:00 |
|
diazomethane_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix filenames for CCSDR(3)
|
2020-02-03 17:43:00 +01:00 |
|
diazomethane_CCSDT_6-31+G(d).dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
diazomethane_CCSDT_aug-cc-pVDZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
diazomethane_CCSDT_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
diazomethane_CCSDT-3_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
diazomethane_CIS(D)_aug-cc-pVTZ.dat
|
Fix excitations for diazomethane
|
2020-01-29 17:20:34 +01:00 |
|
diazomethane_CIS(D∞)_aug-cc-pVTZ.dat
|
Fix infinity doublon
|
2020-02-27 12:11:00 +01:00 |
|
diazomethane_exFCI_aug-cc-pVDZ.dat
|
Fix excitations for diazomethane
|
2020-01-29 17:20:34 +01:00 |
|
diazomethane_exFCI_aug-cc-pVTZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
diazomethane_exp.dat
|
Add CBS to experimental
|
2020-03-20 10:32:24 +01:00 |
|
diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix filenames for STEOM-CCSD
|
2020-02-03 17:44:40 +01:00 |
|
diazomethane_TBE_CBS.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
diazomethane_TBE(FC)_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
dinitrogen_ADC(2)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_ADC(3)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_CC2_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_CC3_6-31+G(d).dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
dinitrogen_CC3_aug-cc-pVDZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_CC3_aug-cc-pVQZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
dinitrogen_CC3_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
dinitrogen_CC3(FC)_aug-cc-pVDZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
dinitrogen_CC3(FC)_aug-cc-pVQZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
dinitrogen_CC3(FC)_aug-cc-pVTZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
dinitrogen_CC3(Full)_aug-cc-pV5Z.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
dinitrogen_CC3(Full)_aug-cc-pVQZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
dinitrogen_CCSD_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix filenames for CCSDR(3)
|
2020-02-03 17:43:00 +01:00 |
|
dinitrogen_CCSDT_6-31+G(d).dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
dinitrogen_CCSDT_aug-cc-pVDZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
dinitrogen_CCSDT_aug-cc-pVQZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_CCSDT_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
dinitrogen_CCSDT-3_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_CCSDTQ_6-31+G(d).dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
dinitrogen_CCSDTQ_aug-cc-pVDZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_CCSDTQ_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
dinitrogen_CCSDTQP_aug-cc-pVDZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
dinitrogen_CIS(D)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_CIS(D∞)_aug-cc-pVTZ.dat
|
Fix infinity doublon
|
2020-02-27 12:11:00 +01:00 |
|
dinitrogen_exFCI_aug-cc-pVDZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
dinitrogen_exFCI_aug-cc-pVQZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_exFCI_aug-cc-pVTZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
dinitrogen_exp.dat
|
Add CBS to experimental
|
2020-03-20 10:32:24 +01:00 |
|
dinitrogen_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix filenames for STEOM-CCSD
|
2020-02-03 17:44:40 +01:00 |
|
dinitrogen_TBE_CBS.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
dinitrogen_TBE(FC)_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
ethylene_ADC(2)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
ethylene_ADC(3)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
ethylene_CASPT2_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
ethylene_CASPT2_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
ethylene_CASPT2_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
ethylene_CASPT2_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
ethylene_CC2_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
ethylene_CC3_6-31+G(d).dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
ethylene_CC3_aug-cc-pVDZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
ethylene_CC3_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
ethylene_CC3_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
ethylene_CC3(FC)_aug-cc-pVDZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
ethylene_CC3(FC)_aug-cc-pVQZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
ethylene_CC3(FC)_aug-cc-pVTZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
ethylene_CC3(FC)_d-aug-cc-pVQZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
ethylene_CC3(Full)_aug-cc-pV5Z.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
ethylene_CC3(Full)_aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
ethylene_CC3(Full)_d-aug-cc-pV5Z.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
ethylene_CC3(Full)_d-aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
ethylene_CCSD_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
ethylene_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix filenames for CCSDR(3)
|
2020-02-03 17:43:00 +01:00 |
|
ethylene_CCSDT_6-31+G(d).dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
ethylene_CCSDT_aug-cc-pVDZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
ethylene_CCSDT_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
ethylene_CCSDT-3_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
ethylene_CCSDTQ_6-31+G(d).dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
ethylene_CCSDTQ_aug-cc-pVDZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
ethylene_CCSDTQ_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
ethylene_CCSDTQP_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
ethylene_CIS(D)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
ethylene_CIS(D∞)_aug-cc-pVTZ.dat
|
Fix infinity doublon
|
2020-02-27 12:11:00 +01:00 |
|
ethylene_exFCI_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
ethylene_exFCI_aug-cc-pVDZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
ethylene_exFCI_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
ethylene_exp.dat
|
Add CBS to experimental
|
2020-03-20 10:32:24 +01:00 |
|
ethylene_MS-CASPT2_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
ethylene_MS-CASPT2_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
ethylene_MS-CASPT2_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
ethylene_MS-CASPT2_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
ethylene_PC-NEVPT2_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
ethylene_PC-NEVPT2_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
ethylene_PC-NEVPT2_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
ethylene_PC-NEVPT2_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
ethylene_SC-NEVPT2_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
ethylene_SC-NEVPT2_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
ethylene_SC-NEVPT2_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
ethylene_SC-NEVPT2_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
ethylene_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix filenames for STEOM-CCSD
|
2020-02-03 17:44:40 +01:00 |
|
ethylene_TBE_CBS.dat
|
Fix CBS filenames
|
2020-02-03 17:41:37 +01:00 |
|
ethylene_TBE(FC)_aug-cc-pVTZ.dat
|
Rename and fix TBE and TBE(FC)
|
2020-01-29 17:20:34 +01:00 |
|
ethylene_XMS-CASPT2_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
ethylene_XMS-CASPT2_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
ethylene_XMS-CASPT2_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
ethylene_XMS-CASPT2_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
formaldehyde_ADC(2)_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
formaldehyde_ADC(3)_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
formaldehyde_CASPT2_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
formaldehyde_CASPT2_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
formaldehyde_CASPT2_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
formaldehyde_CASPT2_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
formaldehyde_CC2_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
formaldehyde_CC3_6-31+G(d).dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
formaldehyde_CC3_aug-cc-pVDZ.dat
|
Replace formaldehyde
|
2020-02-19 17:14:27 +01:00 |
|
formaldehyde_CC3_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
formaldehyde_CC3_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
formaldehyde_CC3(FC)_aug-cc-pVDZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
formaldehyde_CC3(FC)_aug-cc-pVQZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
formaldehyde_CC3(FC)_aug-cc-pVTZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
formaldehyde_CC3(Full)_aug-cc-pV5Z.dat
|
Replace formaldehyde
|
2020-02-19 17:14:27 +01:00 |
|
formaldehyde_CC3(Full)_aug-cc-pVQZ.dat
|
Replace formaldehyde
|
2020-02-19 17:14:27 +01:00 |
|
formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat
|
Replace formaldehyde
|
2020-02-19 17:14:27 +01:00 |
|
formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat
|
Replace formaldehyde
|
2020-02-19 17:14:27 +01:00 |
|
formaldehyde_CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
formaldehyde_CCSDT_6-31+G(d).dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
formaldehyde_CCSDT_aug-cc-pVDZ.dat
|
Replace formaldehyde
|
2020-02-19 17:14:27 +01:00 |
|
formaldehyde_CCSDT_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
formaldehyde_CCSDT_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
formaldehyde_CCSDT-3_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
formaldehyde_CCSDTQ_6-31+G(d).dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
formaldehyde_CCSDTQ_aug-cc-pVDZ.dat
|
Replace formaldehyde
|
2020-02-19 17:14:27 +01:00 |
|
formaldehyde_CCSDTQ_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
formaldehyde_CCSDTQP_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
formaldehyde_CIS(D)_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
formaldehyde_exFCI_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
formaldehyde_exFCI_aug-cc-pVDZ.dat
|
Replace formaldehyde
|
2020-02-19 17:14:27 +01:00 |
|
formaldehyde_exFCI_aug-cc-pVTZ.dat
|
Replace formaldehyde
|
2020-02-19 17:14:27 +01:00 |
|
formaldehyde_exp.dat
|
Add CBS to experimental
|
2020-03-20 10:32:24 +01:00 |
|
formaldehyde_MS-CASPT2_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
formaldehyde_MS-CASPT2_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
formaldehyde_MS-CASPT2_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
formaldehyde_MS-CASPT2_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
formaldehyde_PC-NEVPT2_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
formaldehyde_PC-NEVPT2_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
formaldehyde_PC-NEVPT2_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
formaldehyde_PC-NEVPT2_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
formaldehyde_SC-NEVPT2_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
formaldehyde_SC-NEVPT2_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
formaldehyde_SC-NEVPT2_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
formaldehyde_SC-NEVPT2_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix formaldehyde STEOM bad method
|
2020-03-17 19:00:44 +01:00 |
|
formaldehyde_TBE_CBS.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
formaldehyde_TBE(FC)_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
formaldehyde_XMS-CASPT2_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
formaldehyde_XMS-CASPT2_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
formaldehyde_XMS-CASPT2_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
formaldehyde_XMS-CASPT2_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
formamide_ADC(2)_aug-cc-pVTZ.dat
|
Fix unsafe
|
2020-03-11 10:34:19 +01:00 |
|
formamide_ADC(3)_aug-cc-pVTZ.dat
|
Fix unsafe
|
2020-03-11 10:34:19 +01:00 |
|
formamide_CC2_aug-cc-pVTZ.dat
|
Fix unsafe
|
2020-03-11 10:34:19 +01:00 |
|
formamide_CC3_6-31+G(d).dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
formamide_CC3_aug-cc-pVDZ.dat
|
Fix unsafe
|
2020-03-11 10:34:19 +01:00 |
|
formamide_CC3_aug-cc-pVTZ.dat
|
Fix unsafe
|
2020-03-11 10:34:19 +01:00 |
|
formamide_CC3(FC)_aug-cc-pVDZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
formamide_CC3(FC)_aug-cc-pVQZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
formamide_CC3(FC)_aug-cc-pVTZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
formamide_CC3(Full)_aug-cc-pVQZ.dat
|
Fix unsafe
|
2020-03-11 10:34:19 +01:00 |
|
formamide_CCSD_aug-cc-pVTZ.dat
|
Fix unsafe
|
2020-03-11 10:34:19 +01:00 |
|
formamide_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix unsafe
|
2020-03-11 10:34:19 +01:00 |
|
formamide_CCSDT_6-31+G(d).dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
formamide_CCSDT_aug-cc-pVDZ.dat
|
Fix unsafe
|
2020-03-11 10:34:19 +01:00 |
|
formamide_CCSDT_aug-cc-pVTZ.dat
|
Fix unsafe
|
2020-03-11 10:34:19 +01:00 |
|
formamide_CCSDT-3_aug-cc-pVTZ.dat
|
Fix unsafe
|
2020-03-11 10:34:19 +01:00 |
|
formamide_CIS(D)_aug-cc-pVTZ.dat
|
Fix unsafe
|
2020-03-11 10:34:19 +01:00 |
|
formamide_CIS(D∞)_aug-cc-pVTZ.dat
|
Fix unsafe
|
2020-03-11 10:34:19 +01:00 |
|
formamide_exFCI_aug-cc-pVDZ.dat
|
Fix unsafe
|
2020-03-11 10:34:19 +01:00 |
|
formamide_exFCI_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
formamide_exp.dat
|
Add CBS to experimental
|
2020-03-20 10:32:24 +01:00 |
|
formamide_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix unsafe
|
2020-03-11 10:34:19 +01:00 |
|
formamide_TBE_CBS.dat
|
Fix unsafe
|
2020-03-11 10:34:19 +01:00 |
|
formamide_TBE(FC)_aug-cc-pVTZ.dat
|
Fix unsafe
|
2020-03-11 10:34:19 +01:00 |
|
furan_ADC(2)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
furan_CC2_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
furan_CC3_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
furan_CC3_aug-cc-pVDZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
furan_CC3_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
furan_CC3(FC)_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
furan_CC3(FC)_aug-cc-pVDZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
furan_CC3(FC)_aug-cc-pVQZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
furan_CC3(FC)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
furan_CC3(Full)_aug-cc-pVQZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
furan_CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
furan_CCSDR(3)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
furan_CCSDT_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
furan_CCSDT_aug-cc-pVDZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
furan_CCSDT_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
furan_CCSDT-3_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
furan_CIS(D)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
furan_exp.dat
|
Add CBS to experimental
|
2020-03-20 10:32:24 +01:00 |
|
furan_NEVPT2_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
furan_STEOM-CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
furan_TBE_CBS.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
furan_TBE(FC)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
glyoxal_ADC(2)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
glyoxal_CASPT2_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
glyoxal_CASPT2_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
glyoxal_CASPT2_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
glyoxal_CASPT2_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
glyoxal_CC2_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
glyoxal_CC3_6-31+G(d).dat
|
Fix double are unsafe
|
2020-03-19 16:26:51 +01:00 |
|
glyoxal_CC3_aug-cc-pVDZ.dat
|
Fix double are unsafe
|
2020-03-19 16:26:51 +01:00 |
|
glyoxal_CC3_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
glyoxal_CC3_aug-cc-pVTZ.dat
|
Fix double are unsafe
|
2020-03-19 16:26:51 +01:00 |
|
glyoxal_CC3(FC)_6-31+G(d).dat
|
Fix double are unsafe
|
2020-03-19 16:26:51 +01:00 |
|
glyoxal_CC3(FC)_aug-cc-pV5Z.dat
|
Fix double are unsafe
|
2020-03-19 16:26:51 +01:00 |
|
glyoxal_CC3(FC)_aug-cc-pVDZ.dat
|
Fix double are unsafe
|
2020-03-19 16:26:51 +01:00 |
|
glyoxal_CC3(FC)_aug-cc-pVQZ.dat
|
Fix double are unsafe
|
2020-03-19 16:26:51 +01:00 |
|
glyoxal_CC3(FC)_aug-cc-pVTZ.dat
|
Fix double are unsafe
|
2020-03-19 16:26:51 +01:00 |
|
glyoxal_CC3(FC)_d-aug-cc-pVQZ.dat
|
Fix double are unsafe
|
2020-03-19 16:26:51 +01:00 |
|
glyoxal_CC3(Full)_aug-cc-pVQZ.dat
|
Fix double are unsafe
|
2020-03-19 16:26:51 +01:00 |
|
glyoxal_CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
glyoxal_CCSDR(3)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
glyoxal_CCSDT_6-31+G(d).dat
|
Fix double are unsafe
|
2020-03-19 16:26:51 +01:00 |
|
glyoxal_CCSDT_aug-cc-pVDZ.dat
|
Fix double are unsafe
|
2020-03-19 16:26:51 +01:00 |
|
glyoxal_CCSDT_aug-cc-pVTZ.dat
|
Fix double are unsafe
|
2020-03-19 16:26:51 +01:00 |
|
glyoxal_CCSDT-3_aug-cc-pVTZ.dat
|
Fix double are unsafe
|
2020-03-19 16:26:51 +01:00 |
|
glyoxal_CCSDTQ_6-31+G(d).dat
|
Fix double are unsafe
|
2020-03-19 16:26:51 +01:00 |
|
glyoxal_CIS(D)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
glyoxal_exFCI_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
glyoxal_exFCI_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
glyoxal_exp.dat
|
Add CBS to experimental
|
2020-03-20 10:32:24 +01:00 |
|
glyoxal_FCI_6-31+G(d).dat
|
Fix double are unsafe
|
2020-03-19 16:26:51 +01:00 |
|
glyoxal_NEVPT2_aug-cc-pVTZ.dat
|
Fix double are unsafe
|
2020-03-19 16:26:51 +01:00 |
|
glyoxal_PC-NEVPT2_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
glyoxal_PC-NEVPT2_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
glyoxal_PC-NEVPT2_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
glyoxal_PC-NEVPT2_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
glyoxal_SC-NEVPT2_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
glyoxal_SC-NEVPT2_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
glyoxal_SC-NEVPT2_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
glyoxal_SC-NEVPT2_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
glyoxal_STEOM-CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
glyoxal_TBE_CBS.dat
|
Fix double are unsafe
|
2020-03-19 16:26:51 +01:00 |
|
glyoxal_TBE(FC)_aug-cc-pVTZ.dat
|
Fix double are unsafe
|
2020-03-19 16:26:51 +01:00 |
|
hexatriene_CASPT2_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
hexatriene_CASPT2_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
hexatriene_CASPT2_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
hexatriene_CASPT2_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
hexatriene_CC3_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
hexatriene_CC3_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
hexatriene_CCSDT_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
hexatriene_exFCI_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
hexatriene_exFCI_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
hexatriene_exFCI_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
hexatriene_PC-NEVPT2_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
hexatriene_PC-NEVPT2_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
hexatriene_PC-NEVPT2_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
hexatriene_PC-NEVPT2_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
hexatriene_SC-NEVPT2_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
hexatriene_SC-NEVPT2_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
hexatriene_SC-NEVPT2_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
hexatriene_SC-NEVPT2_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
hydrogen_chloride_ADC(2)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_chloride_ADC(3)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_chloride_CC2_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_chloride_CC3_6-31+G(d).dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
hydrogen_chloride_CC3_aug-cc-pVDZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
hydrogen_chloride_CC3_aug-cc-pVQZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
hydrogen_chloride_CC3_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_chloride_CC3(FC)_aug-cc-pVDZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
hydrogen_chloride_CC3(FC)_aug-cc-pVQZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
hydrogen_chloride_CC3(FC)_aug-cc-pVTZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
hydrogen_chloride_CC3(FC)_d-aug-cc-pVQZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
hydrogen_chloride_CC3(FC)_d-aug-cc-pVTZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
hydrogen_chloride_CC3(FC)_t-aug-cc-pVQZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
hydrogen_chloride_CC3(Full)_aug-cc-pV5Z.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_chloride_CC3(Full)_aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_chloride_CC3(Full)_d-aug-cc-pV5Z.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_chloride_CC3(Full)_d-aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_chloride_CC3(Full)_t-aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_chloride_CCSD_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_chloride_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix filenames for CCSDR(3)
|
2020-02-03 17:43:00 +01:00 |
|
hydrogen_chloride_CCSDT_6-31+G(d).dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
hydrogen_chloride_CCSDT_aug-cc-pVDZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
hydrogen_chloride_CCSDT_aug-cc-pVQZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_chloride_CCSDT-3_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_chloride_CCSDTQ_6-31+G(d).dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
hydrogen_chloride_CCSDTQ_aug-cc-pVDZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
hydrogen_chloride_CCSDTQ_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_chloride_CCSDTQP_aug-cc-pVDZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
hydrogen_chloride_CIS(D)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_chloride_CIS(D∞)_aug-cc-pVTZ.dat
|
Fix infinity doublon
|
2020-02-27 12:11:00 +01:00 |
|
hydrogen_chloride_exFCI_aug-cc-pVDZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
hydrogen_chloride_exFCI_aug-cc-pVQZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
hydrogen_chloride_exFCI_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
hydrogen_chloride_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix filenames for STEOM-CCSD
|
2020-02-03 17:44:40 +01:00 |
|
hydrogen_chloride_TBE_CBS.dat
|
Fix CBS filenames
|
2020-02-03 17:41:37 +01:00 |
|
hydrogen_chloride_TBE(FC)_aug-cc-pVTZ.dat
|
Rename and fix TBE and TBE(FC)
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_sulfide_ADC(2)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_sulfide_ADC(3)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_sulfide_CC2_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_sulfide_CC3_6-31+G(d).dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
hydrogen_sulfide_CC3_aug-cc-pVDZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
hydrogen_sulfide_CC3_aug-cc-pVQZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
hydrogen_sulfide_CC3_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
hydrogen_sulfide_CC3(FC)_aug-cc-pVDZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
hydrogen_sulfide_CC3(FC)_aug-cc-pVQZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
hydrogen_sulfide_CC3(FC)_aug-cc-pVTZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
hydrogen_sulfide_CC3(FC)_d-aug-cc-pVQZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
hydrogen_sulfide_CC3(FC)_d-aug-cc-pVTZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
hydrogen_sulfide_CC3(FC)_t-aug-cc-pVQZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
hydrogen_sulfide_CC3(Full)_aug-cc-pV5Z.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_sulfide_CC3(Full)_aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_sulfide_CC3(Full)_d-aug-cc-pV5Z.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_sulfide_CC3(Full)_d-aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_sulfide_CC3(Full)_t-aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_sulfide_CCSD_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_sulfide_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix filenames for CCSDR(3)
|
2020-02-03 17:43:00 +01:00 |
|
hydrogen_sulfide_CCSDT_6-31+G(d).dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
hydrogen_sulfide_CCSDT_aug-cc-pVDZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
hydrogen_sulfide_CCSDT_aug-cc-pVQZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_sulfide_CCSDT_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
hydrogen_sulfide_CCSDT-3_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_sulfide_CCSDTQ_6-31+G(d).dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
hydrogen_sulfide_CCSDTQ_aug-cc-pVDZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
hydrogen_sulfide_CCSDTQ_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
hydrogen_sulfide_CCSDTQP_aug-cc-pVDZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
hydrogen_sulfide_CIS(D)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_sulfide_CIS(D∞)_aug-cc-pVTZ.dat
|
Fix infinity doublon
|
2020-02-27 12:11:00 +01:00 |
|
hydrogen_sulfide_exFCI_aug-cc-pVDZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
hydrogen_sulfide_exFCI_aug-cc-pVQZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_sulfide_exFCI_aug-cc-pVTZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_sulfide_exp.dat
|
Add CBS to experimental
|
2020-03-20 10:32:24 +01:00 |
|
hydrogen_sulfide_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix filenames for STEOM-CCSD
|
2020-02-03 17:44:40 +01:00 |
|
hydrogen_sulfide_TBE_CBS.dat
|
Fix CBS filenames
|
2020-02-03 17:41:37 +01:00 |
|
hydrogen_sulfide_TBE(FC)_aug-cc-pVTZ.dat
|
Rename and fix TBE and TBE(FC)
|
2020-01-29 17:20:34 +01:00 |
|
imidazole_ADC(2)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
imidazole_CC2_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
imidazole_CC3_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
imidazole_CC3_aug-cc-pVDZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
imidazole_CC3_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
imidazole_CC3(FC)_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
imidazole_CC3(FC)_aug-cc-pVDZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
imidazole_CC3(FC)_aug-cc-pVQZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
imidazole_CC3(FC)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
imidazole_CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
imidazole_CCSDR(3)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
imidazole_CCSDT_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
imidazole_CCSDT_aug-cc-pVDZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
imidazole_CCSDT-3_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
imidazole_CIS(D)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
imidazole_exp.dat
|
Add CBS to experimental
|
2020-03-20 10:32:24 +01:00 |
|
imidazole_NEVPT2_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
imidazole_STEOM-CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
imidazole_TBE_CBS.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
imidazole_TBE(FC)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
isobutene_ADC(2)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
isobutene_CC2_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
isobutene_CC3_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
isobutene_CC3_aug-cc-pVDZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
isobutene_CC3_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
isobutene_CC3(FC)_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
isobutene_CC3(FC)_aug-cc-pVDZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
isobutene_CC3(FC)_aug-cc-pVQZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
isobutene_CC3(FC)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
isobutene_CC3(Full)_aug-cc-pVQZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
isobutene_CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
isobutene_CCSDR(3)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
isobutene_CCSDT_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
isobutene_CCSDT_aug-cc-pVDZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
isobutene_CCSDT_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
isobutene_CCSDT-3_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
isobutene_CIS(D)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
isobutene_exp.dat
|
Add CBS to experimental
|
2020-03-20 10:32:24 +01:00 |
|
isobutene_FCI_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
isobutene_NEVPT2_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
isobutene_STEOM-CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
isobutene_TBE_CBS.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
isobutene_TBE(FC)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
ketene_ADC(2)_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
ketene_ADC(3)_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
ketene_CC2_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
ketene_CC3_6-31+G(d).dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
ketene_CC3_aug-cc-pVDZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
ketene_CC3_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
ketene_CC3(FC)_aug-cc-pVDZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
ketene_CC3(FC)_aug-cc-pVQZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
ketene_CC3(FC)_aug-cc-pVTZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
ketene_CC3(Full)_aug-cc-pVQZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
ketene_CC3(Full)_d-aug-cc-pVQZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
ketene_CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
ketene_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix filenames for CCSDR(3)
|
2020-02-03 17:43:00 +01:00 |
|
ketene_CCSDT_6-31+G(d).dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
ketene_CCSDT_aug-cc-pVDZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
ketene_CCSDT_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
ketene_CCSDT-3_aug-cc-pVTZ.dat
|
Fix excitation for ketene
|
2020-01-29 17:20:34 +01:00 |
|
ketene_CIS(D)_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
ketene_CIS(D∞)_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
ketene_exFCI_aug-cc-pVDZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
ketene_exFCI_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
ketene_exp.dat
|
Add CBS to experimental
|
2020-03-20 10:32:24 +01:00 |
|
ketene_STEOM-CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
ketene_TBE_CBS.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
ketene_TBE(FC)_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
methanimine_ADC(2)_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
methanimine_ADC(3)_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
methanimine_CC2_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
methanimine_CC3_6-31+G(d).dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
methanimine_CC3_aug-cc-pVDZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
methanimine_CC3_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
methanimine_CC3(FC)_aug-cc-pVDZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
methanimine_CC3(FC)_aug-cc-pVQZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
methanimine_CC3(FC)_aug-cc-pVTZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
methanimine_CC3(FC)_d-aug-cc-pVQZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
methanimine_CC3(Full)_aug-cc-pV5Z.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
methanimine_CC3(Full)_aug-cc-pVQZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
methanimine_CC3(Full)_d-aug-cc-pVQZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
methanimine_CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
methanimine_CCSDR(3)_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
methanimine_CCSDT_6-31+G(d).dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
methanimine_CCSDT_aug-cc-pVDZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
methanimine_CCSDT_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
methanimine_CCSDT-3_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
methanimine_CCSDTQ_6-31+G(d).dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
methanimine_CCSDTQ_aug-cc-pVDZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
methanimine_CCSDTQ_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
methanimine_CIS(D)_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
methanimine_CIS(D∞)_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
methanimine_exFCI_aug-cc-pVDZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
methanimine_exFCI_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
methanimine_STEOM-CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
methanimine_TBE_CBS.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
methanimine_TBE(FC)_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
methylenecyclopropene_ADC(2)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
methylenecyclopropene_CC2_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
methylenecyclopropene_CC3_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
methylenecyclopropene_CC3_aug-cc-pVDZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
methylenecyclopropene_CC3_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
methylenecyclopropene_CC3(FC)_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
methylenecyclopropene_CC3(FC)_aug-cc-pV5Z.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
methylenecyclopropene_CC3(FC)_aug-cc-pVDZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
methylenecyclopropene_CC3(FC)_aug-cc-pVQZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
methylenecyclopropene_CC3(FC)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
methylenecyclopropene_CC3(FC)_d-aug-cc-pVQZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
methylenecyclopropene_CC3(Full)_aug-cc-pVQZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
methylenecyclopropene_CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
methylenecyclopropene_CCSDR(3)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
methylenecyclopropene_CCSDT_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
methylenecyclopropene_CCSDT_aug-cc-pVDZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
methylenecyclopropene_CCSDT_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
methylenecyclopropene_CCSDT-3_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
methylenecyclopropene_CCSDTQ_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
methylenecyclopropene_CIS(D)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
methylenecyclopropene_exp.dat
|
Add CBS to experimental
|
2020-03-20 10:32:24 +01:00 |
|
methylenecyclopropene_FCI_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
methylenecyclopropene_NEVPT2_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
methylenecyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
methylenecyclopropene_TBE_CBS.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
methylenecyclopropene_TBE(FC)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
nitrosomethane_ADC(2)_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
nitrosomethane_ADC(3)_aug-cc-pVTZ.dat
|
Fix unsafe
|
2020-03-11 10:34:19 +01:00 |
|
nitrosomethane_CASPT2_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
nitrosomethane_CASPT2_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
nitrosomethane_CASPT2_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
nitrosomethane_CASPT2_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
nitrosomethane_CC2_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
nitrosomethane_CC3_6-31+G(d).dat
|
Fix number for nitrosomethane CC3 6-31+G(d)
|
2020-03-11 10:52:16 +01:00 |
|
nitrosomethane_CC3_aug-cc-pVDZ.dat
|
Fix unsafe
|
2020-03-11 10:34:19 +01:00 |
|
nitrosomethane_CC3_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
nitrosomethane_CC3_aug-cc-pVTZ.dat
|
Fix unsafe
|
2020-03-11 10:34:19 +01:00 |
|
nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat
|
Fix unsafe
|
2020-03-11 10:34:19 +01:00 |
|
nitrosomethane_CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
nitrosomethane_CCSDT_6-31+G(d).dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
nitrosomethane_CCSDT_aug-cc-pVDZ.dat
|
Fix unsafe
|
2020-03-11 10:34:19 +01:00 |
|
nitrosomethane_CCSDT_aug-cc-pVTZ.dat
|
Fix unsafe
|
2020-03-11 10:34:19 +01:00 |
|
nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat
|
Fix unsafe
|
2020-03-11 10:34:19 +01:00 |
|
nitrosomethane_CIS(D)_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
nitrosomethane_exFCI_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
nitrosomethane_exFCI_aug-cc-pVDZ.dat
|
Fix unsafe
|
2020-03-11 10:34:19 +01:00 |
|
nitrosomethane_exFCI_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
nitrosomethane_exFCI_aug-cc-pVTZ.dat
|
Fix unsafe
|
2020-03-11 10:34:19 +01:00 |
|
nitrosomethane_exp.dat
|
Add CBS to experimental
|
2020-03-20 10:32:24 +01:00 |
|
nitrosomethane_PC-NEVPT2_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
nitrosomethane_PC-NEVPT2_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
nitrosomethane_PC-NEVPT2_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
nitrosomethane_PC-NEVPT2_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
nitrosomethane_SC-NEVPT2_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
nitrosomethane_SC-NEVPT2_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
nitrosomethane_SC-NEVPT2_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
nitrosomethane_SC-NEVPT2_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
nitrosomethane_TBE_CBS.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
nitroxyl_CASPT2_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
nitroxyl_CASPT2_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
nitroxyl_CASPT2_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
nitroxyl_CASPT2_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
nitroxyl_CC3_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
nitroxyl_CC3_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
nitroxyl_CC3_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
nitroxyl_CC3_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
nitroxyl_CCSDT_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
nitroxyl_CCSDT_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
nitroxyl_CCSDT_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
nitroxyl_CCSDT_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
nitroxyl_CCSDTQ_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
nitroxyl_CCSDTQ_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
nitroxyl_CCSDTQP_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
nitroxyl_exFCI_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
nitroxyl_exFCI_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
nitroxyl_exFCI_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
nitroxyl_exFCI_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
nitroxyl_PC-NEVPT2_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
nitroxyl_PC-NEVPT2_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
nitroxyl_PC-NEVPT2_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
nitroxyl_PC-NEVPT2_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
nitroxyl_SC-NEVPT2_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
nitroxyl_SC-NEVPT2_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
nitroxyl_SC-NEVPT2_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
nitroxyl_SC-NEVPT2_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
propynal_ADC(2)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
propynal_CC2_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
propynal_CC3_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
propynal_CC3_aug-cc-pVDZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
propynal_CC3_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
propynal_CC3(FC)_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
propynal_CC3(FC)_aug-cc-pVDZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
propynal_CC3(FC)_aug-cc-pVQZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
propynal_CC3(FC)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
propynal_CC3(FC)_d-aug-cc-pVQZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
propynal_CC3(Full)_aug-cc-pVQZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
propynal_CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
propynal_CCSDR(3)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
propynal_CCSDT_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
propynal_CCSDT_aug-cc-pVDZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
propynal_CCSDT_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
propynal_CCSDT-3_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
propynal_CIS(D)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
propynal_exp.dat
|
Add CBS to experimental
|
2020-03-20 10:32:24 +01:00 |
|
propynal_FCI_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
propynal_NEVPT2_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
propynal_STEOM-CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
propynal_TBE_CBS.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
propynal_TBE(FC)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrazine_ADC(2)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrazine_CASPT2_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
pyrazine_CASPT2_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
pyrazine_CASPT2_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
pyrazine_CASPT2_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
pyrazine_CC2_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrazine_CC3_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrazine_CC3_aug-cc-pVDZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrazine_CC3_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrazine_CC3(FC)_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrazine_CC3(FC)_aug-cc-pVDZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrazine_CC3(FC)_aug-cc-pVQZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrazine_CC3(FC)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrazine_CC3(Full)_aug-cc-pVQZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrazine_CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrazine_CCSDR(3)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrazine_CCSDT_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrazine_CCSDT_aug-cc-pVDZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrazine_CCSDT_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrazine_CCSDT-3_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrazine_CIS(D)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrazine_exp.dat
|
Add CBS to experimental
|
2020-03-20 10:32:24 +01:00 |
|
pyrazine_NEVPT2_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrazine_PC-NEVPT2_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
pyrazine_PC-NEVPT2_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
pyrazine_PC-NEVPT2_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
pyrazine_PC-NEVPT2_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
pyrazine_SC-NEVPT2_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
pyrazine_SC-NEVPT2_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
pyrazine_SC-NEVPT2_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
pyrazine_SC-NEVPT2_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrazine_TBE_CBS.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrazine_TBE(FC)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyridazine_ADC(2)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyridazine_CC2_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyridazine_CC3_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyridazine_CC3_aug-cc-pVDZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyridazine_CC3_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyridazine_CC3(FC)_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyridazine_CC3(FC)_aug-cc-pVDZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyridazine_CC3(FC)_aug-cc-pVQZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyridazine_CC3(FC)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyridazine_CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyridazine_CCSDR(3)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyridazine_CCSDT_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyridazine_CCSDT_aug-cc-pVDZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyridazine_CCSDT-3_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyridazine_CIS(D)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyridazine_exp.dat
|
Add CBS to experimental
|
2020-03-20 10:32:24 +01:00 |
|
pyridazine_NEVPT2_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyridazine_STEOM-CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyridazine_TBE_CBS.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyridazine_TBE(FC)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyridine_ADC(2)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyridine_CC2_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyridine_CC3_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyridine_CC3_aug-cc-pVDZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyridine_CC3_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyridine_CC3(FC)_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyridine_CC3(FC)_aug-cc-pVDZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyridine_CC3(FC)_aug-cc-pVQZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyridine_CC3(FC)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyridine_CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyridine_CCSDR(3)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyridine_CCSDT_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyridine_CCSDT_aug-cc-pVDZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyridine_CCSDT-3_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyridine_CIS(D)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyridine_exp.dat
|
Add CBS to experimental
|
2020-03-20 10:32:24 +01:00 |
|
pyridine_NEVPT2_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyridine_STEOM-CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyridine_TBE_CBS.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyridine_TBE(FC)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrimidine_ADC(2)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrimidine_CC2_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrimidine_CC3_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrimidine_CC3_aug-cc-pVDZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrimidine_CC3_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrimidine_CC3(FC)_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrimidine_CC3(FC)_aug-cc-pVDZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrimidine_CC3(FC)_aug-cc-pVQZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrimidine_CC3(FC)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrimidine_CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrimidine_CCSDR(3)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrimidine_CCSDT_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrimidine_CCSDT_aug-cc-pVDZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrimidine_CCSDT-3_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrimidine_CIS(D)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrimidine_exp.dat
|
Add CBS to experimental
|
2020-03-20 10:32:24 +01:00 |
|
pyrimidine_NEVPT2_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrimidine_STEOM-CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrimidine_TBE_CBS.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrimidine_TBE(FC)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrrole_ADC(2)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrrole_CC2_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrrole_CC3_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrrole_CC3_aug-cc-pVDZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrrole_CC3_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrrole_CC3(FC)_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrrole_CC3(FC)_aug-cc-pVDZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrrole_CC3(FC)_aug-cc-pVQZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrrole_CC3(FC)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrrole_CC3(Full)_aug-cc-pVQZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrrole_CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrrole_CCSDR(3)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrrole_CCSDT_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrrole_CCSDT_aug-cc-pVDZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrrole_CCSDT_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrrole_CCSDT-3_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrrole_CIS(D)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrrole_exp.dat
|
Add CBS to experimental
|
2020-03-20 10:32:24 +01:00 |
|
pyrrole_NEVPT2_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrrole_STEOM-CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrrole_TBE_CBS.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
pyrrole_TBE(FC)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
streptocyanine-c1_ADC(2)_aug-cc-pVTZ.dat
|
fix file name for streptocyanine-C1
|
2020-02-28 16:04:44 +01:00 |
|
streptocyanine-c1_ADC(3)_aug-cc-pVTZ.dat
|
fix file name for streptocyanine-C1
|
2020-02-28 16:04:44 +01:00 |
|
streptocyanine-c1_CC2_aug-cc-pVTZ.dat
|
fix file name for streptocyanine-C1
|
2020-02-28 16:04:44 +01:00 |
|
streptocyanine-c1_CC3_6-31+G(d).dat
|
Fix QUEST#1
|
2020-03-10 19:34:50 +01:00 |
|
streptocyanine-c1_CC3_aug-cc-pVDZ.dat
|
Add missing informations
|
2020-02-17 10:12:42 +01:00 |
|
streptocyanine-c1_CC3_aug-cc-pVTZ.dat
|
Fix streptocyanine-C1
|
2020-02-26 16:23:59 +01:00 |
|
streptocyanine-c1_CC3(FC)_aug-cc-pVDZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
streptocyanine-c1_CC3(FC)_aug-cc-pVQZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
streptocyanine-c1_CC3(FC)_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
streptocyanine-c1_CC3(Full)_aug-cc-pVQZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
streptocyanine-c1_CCSD_aug-cc-pVTZ.dat
|
fix file name for streptocyanine-C1
|
2020-02-28 16:04:44 +01:00 |
|
streptocyanine-c1_CCSDR(3)_aug-cc-pVTZ.dat
|
fix file name for streptocyanine-C1
|
2020-02-28 16:04:44 +01:00 |
|
streptocyanine-c1_CCSDT_6-31+G(d).dat
|
Fix QUEST#1
|
2020-03-10 19:34:50 +01:00 |
|
streptocyanine-c1_CCSDT_aug-cc-pVDZ.dat
|
Add missing informations
|
2020-02-17 10:12:42 +01:00 |
|
streptocyanine-c1_CCSDT_aug-cc-pVTZ.dat
|
Fix streptocyanine-C1
|
2020-02-26 16:23:59 +01:00 |
|
streptocyanine-c1_CCSDT-3_aug-cc-pVTZ.dat
|
fix file name for streptocyanine-C1
|
2020-02-28 16:04:44 +01:00 |
|
streptocyanine-c1_CIS(D)_aug-cc-pVTZ.dat
|
fix file name for streptocyanine-C1
|
2020-02-28 16:04:44 +01:00 |
|
streptocyanine-c1_CIS(D∞)_aug-cc-pVTZ.dat
|
fix file name for streptocyanine-C1
|
2020-02-28 16:04:44 +01:00 |
|
streptocyanine-c1_exFCI_aug-cc-pVDZ.dat
|
Add missing informations
|
2020-02-17 10:12:42 +01:00 |
|
streptocyanine-c1_exFCI_aug-cc-pVTZ.dat
|
Add missing informations
|
2020-02-17 10:12:42 +01:00 |
|
streptocyanine-c1_STEOM-CCSD_aug-cc-pVTZ.dat
|
fix file name for streptocyanine-C1
|
2020-02-28 16:04:44 +01:00 |
|
streptocyanine-c1_TBE_CBS.dat
|
Fix CBS filenames
|
2020-02-03 17:41:37 +01:00 |
|
streptocyanine-c1_TBE(FC)_aug-cc-pVTZ.dat
|
fix file name for streptocyanine-C1
|
2020-02-28 16:04:44 +01:00 |
|
tetrazine_ADC(2)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
tetrazine_CASPT2_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
tetrazine_CASPT2_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
tetrazine_CASPT2_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
tetrazine_CASPT2_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
tetrazine_CC2_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
tetrazine_CC3_6-31+G(d).dat
|
Fix double are unsafe
|
2020-03-19 16:26:51 +01:00 |
|
tetrazine_CC3_aug-cc-pVDZ.dat
|
Fix double are unsafe
|
2020-03-19 16:26:51 +01:00 |
|
tetrazine_CC3_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
tetrazine_CC3_aug-cc-pVTZ.dat
|
Fix double are unsafe
|
2020-03-19 16:26:51 +01:00 |
|
tetrazine_CC3(FC)_6-31+G(d).dat
|
Fix double are unsafe
|
2020-03-19 16:26:51 +01:00 |
|
tetrazine_CC3(FC)_aug-cc-pVDZ.dat
|
Fix double are unsafe
|
2020-03-19 16:26:51 +01:00 |
|
tetrazine_CC3(FC)_aug-cc-pVQZ.dat
|
Fix double are unsafe
|
2020-03-19 16:26:51 +01:00 |
|
tetrazine_CC3(FC)_aug-cc-pVTZ.dat
|
Fix double are unsafe
|
2020-03-19 16:26:51 +01:00 |
|
tetrazine_CC3(Full)_aug-cc-pVQZ.dat
|
Fix double are unsafe
|
2020-03-19 16:26:51 +01:00 |
|
tetrazine_CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
tetrazine_CCSDR(3)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
tetrazine_CCSDT_6-31+G(d).dat
|
Fix double are unsafe
|
2020-03-19 16:26:51 +01:00 |
|
tetrazine_CCSDT_aug-cc-pVDZ.dat
|
Fix double are unsafe
|
2020-03-19 16:26:51 +01:00 |
|
tetrazine_CCSDT_aug-cc-pVTZ.dat
|
Fix double are unsafe
|
2020-03-19 16:26:51 +01:00 |
|
tetrazine_CCSDT-3_aug-cc-pVTZ.dat
|
Fix double are unsafe
|
2020-03-19 16:26:51 +01:00 |
|
tetrazine_CIS(D)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
tetrazine_exp.dat
|
Add CBS to experimental
|
2020-03-20 10:32:24 +01:00 |
|
tetrazine_NEVPT2_aug-cc-pVTZ.dat
|
Fix double are unsafe
|
2020-03-19 16:26:51 +01:00 |
|
tetrazine_PC-NEVPT2_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
tetrazine_PC-NEVPT2_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
tetrazine_PC-NEVPT2_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
tetrazine_PC-NEVPT2_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
tetrazine_SC-NEVPT2_6-31+G(d).dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
tetrazine_SC-NEVPT2_aug-cc-pVDZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
tetrazine_SC-NEVPT2_aug-cc-pVQZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
tetrazine_SC-NEVPT2_aug-cc-pVTZ.dat
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
tetrazine_STEOM-CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
tetrazine_TBE_CBS.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
tetrazine_TBE(FC)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
thioacetone_ADC(2)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
thioacetone_CC2_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
thioacetone_CC3_6-31+G(d).dat
|
Fix QUEST#3
|
2020-03-07 12:45:37 +01:00 |
|
thioacetone_CC3_aug-cc-pVDZ.dat
|
Fix QUEST#3
|
2020-03-07 12:45:37 +01:00 |
|
thioacetone_CC3_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
thioacetone_CC3(FC)_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
thioacetone_CC3(FC)_aug-cc-pVDZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
thioacetone_CC3(FC)_aug-cc-pVQZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
thioacetone_CC3(FC)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
thioacetone_CC3(Full)_aug-cc-pVQZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
thioacetone_CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
thioacetone_CCSDR(3)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
thioacetone_CCSDT_6-31+G(d).dat
|
Fix QUEST#3
|
2020-03-07 12:45:37 +01:00 |
|
thioacetone_CCSDT_aug-cc-pVDZ.dat
|
Fix QUEST#3
|
2020-03-07 12:45:37 +01:00 |
|
thioacetone_CCSDT_aug-cc-pVTZ.dat
|
Fix QUEST#3
|
2020-03-07 12:45:37 +01:00 |
|
thioacetone_CCSDT-3_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
thioacetone_CCSDTQ_6-31+G(d).dat
|
Fix QUEST#3
|
2020-03-07 12:45:37 +01:00 |
|
thioacetone_CIS(D)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
thioacetone_exp.dat
|
Add CBS to experimental
|
2020-03-20 10:32:24 +01:00 |
|
thioacetone_FCI_6-31+G(d).dat
|
Fix QUEST#3
|
2020-03-07 12:45:37 +01:00 |
|
thioacetone_NEVPT2_aug-cc-pVTZ.dat
|
Fix QUEST#3
|
2020-03-07 12:45:37 +01:00 |
|
thioacetone_STEOM-CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
thioacetone_TBE_CBS.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
thioacetone_TBE(FC)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
thioformaldehyde_CC2_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
thioformaldehyde_CC3_6-31+G(d).dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
thioformaldehyde_CC3_aug-cc-pVDZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
thioformaldehyde_CC3_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat
|
Fix transition for thioformaldehyde
|
2020-01-29 17:20:34 +01:00 |
|
thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat
|
Fix transition for thioformaldehyde
|
2020-01-29 17:20:34 +01:00 |
|
thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat
|
Fix transition for thioformaldehyde
|
2020-01-29 17:20:34 +01:00 |
|
thioformaldehyde_CCSD_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix filenames for CCSDR(3)
|
2020-02-03 17:43:00 +01:00 |
|
thioformaldehyde_CCSDT_6-31+G(d).dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
thioformaldehyde_CCSDT_aug-cc-pVDZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
thioformaldehyde_CCSDT_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
thioformaldehyde_CCSDTQ_6-31+G(d).dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat
|
Fix transition for thioformaldehyde
|
2020-01-29 17:20:34 +01:00 |
|
thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat
|
Fix infinity doublon
|
2020-02-27 12:11:00 +01:00 |
|
thioformaldehyde_exFCI_aug-cc-pVDZ.dat
|
Fix transition for thioformaldehyde
|
2020-01-29 17:20:34 +01:00 |
|
thioformaldehyde_exFCI_aug-cc-pVTZ.dat
|
Fix transition for thioformaldehyde
|
2020-01-29 17:20:34 +01:00 |
|
thioformaldehyde_exp.dat
|
Add CBS to experimental
|
2020-03-20 10:32:24 +01:00 |
|
thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix filenames for STEOM-CCSD
|
2020-02-03 17:44:40 +01:00 |
|
thioformaldehyde_TBE_CBS.dat
|
Fix CBS filenames
|
2020-02-03 17:41:37 +01:00 |
|
thioformaldehyde_TBE(FC)_aug-cc-pVTZ.dat
|
Fix doublon
|
2020-02-27 15:14:42 +01:00 |
|
thiophene_ADC(2)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
thiophene_CC2_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
thiophene_CC3_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
thiophene_CC3_aug-cc-pVDZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
thiophene_CC3_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
thiophene_CC3(FC)_6-31+G(d).dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
thiophene_CC3(FC)_aug-cc-pVDZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
thiophene_CC3(FC)_aug-cc-pVQZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
thiophene_CC3(FC)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
thiophene_CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
thiophene_CCSDR(3)_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
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thiophene_CCSDT_6-31+G(d).dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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thiophene_CCSDT_aug-cc-pVDZ.dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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thiophene_CCSDT_aug-cc-pVTZ.dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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thiophene_CCSDT-3_aug-cc-pVTZ.dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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thiophene_CIS(D)_aug-cc-pVTZ.dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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thiophene_exp.dat
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Add CBS to experimental
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2020-03-20 10:32:24 +01:00 |
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thiophene_NEVPT2_aug-cc-pVTZ.dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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thiophene_STEOM-CCSD_aug-cc-pVTZ.dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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thiophene_TBE_CBS.dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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thiophene_TBE(FC)_aug-cc-pVTZ.dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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thiopropynal_ADC(2)_aug-cc-pVTZ.dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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thiopropynal_CC2_aug-cc-pVTZ.dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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thiopropynal_CC3_6-31+G(d).dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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thiopropynal_CC3_aug-cc-pVDZ.dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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thiopropynal_CC3_aug-cc-pVTZ.dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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thiopropynal_CC3(FC)_6-31+G(d).dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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thiopropynal_CC3(FC)_aug-cc-pVDZ.dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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thiopropynal_CC3(FC)_aug-cc-pVQZ.dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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thiopropynal_CC3(FC)_aug-cc-pVTZ.dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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thiopropynal_CC3(Full)_aug-cc-pVQZ.dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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thiopropynal_CCSD_aug-cc-pVTZ.dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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thiopropynal_CCSDR(3)_aug-cc-pVTZ.dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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thiopropynal_CCSDT_6-31+G(d).dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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thiopropynal_CCSDT_aug-cc-pVDZ.dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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thiopropynal_CCSDT_aug-cc-pVTZ.dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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thiopropynal_CCSDT-3_aug-cc-pVTZ.dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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thiopropynal_CIS(D)_aug-cc-pVTZ.dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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thiopropynal_exp.dat
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Add CBS to experimental
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2020-03-20 10:32:24 +01:00 |
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thiopropynal_FCI_6-31+G(d).dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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thiopropynal_NEVPT2_aug-cc-pVTZ.dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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thiopropynal_STEOM-CCSD_aug-cc-pVTZ.dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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thiopropynal_TBE_CBS.dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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thiopropynal_TBE(FC)_aug-cc-pVTZ.dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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triazine_ADC(2)_aug-cc-pVTZ.dat
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Fix QUEST#3
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2020-03-07 12:45:37 +01:00 |
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triazine_CC2_aug-cc-pVTZ.dat
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Fix QUEST#3
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2020-03-07 12:45:37 +01:00 |
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triazine_CC3_6-31+G(d).dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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triazine_CC3_aug-cc-pVDZ.dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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triazine_CC3_aug-cc-pVTZ.dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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triazine_CC3(FC)_6-31+G(d).dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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triazine_CC3(FC)_aug-cc-pVDZ.dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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triazine_CC3(FC)_aug-cc-pVQZ.dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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triazine_CC3(FC)_aug-cc-pVTZ.dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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triazine_CCSD_aug-cc-pVTZ.dat
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Fix QUEST#3
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2020-03-07 12:45:37 +01:00 |
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triazine_CCSDR(3)_aug-cc-pVTZ.dat
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Fix QUEST#3
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2020-03-07 12:45:37 +01:00 |
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triazine_CCSDT_6-31+G(d).dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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triazine_CCSDT_aug-cc-pVDZ.dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
|
triazine_CCSDT_aug-cc-pVTZ.dat
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
|
triazine_CCSDT-3_aug-cc-pVTZ.dat
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Fix QUEST#3
|
2020-03-07 12:45:37 +01:00 |
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triazine_CIS(D)_aug-cc-pVTZ.dat
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Fix QUEST#3
|
2020-03-07 12:45:37 +01:00 |
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triazine_exp.dat
|
Add CBS to experimental
|
2020-03-20 10:32:24 +01:00 |
|
triazine_NEVPT2_aug-cc-pVTZ.dat
|
Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
|
triazine_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix QUEST#3
|
2020-03-07 12:45:37 +01:00 |
|
triazine_TBE_CBS.dat
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Fix QUEST#3
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2020-03-07 12:45:37 +01:00 |
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triazine_TBE(FC)_aug-cc-pVTZ.dat
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Fix QUEST#3
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2020-03-07 12:45:37 +01:00 |
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water_ADC(2)_aug-cc-pVTZ.dat
|
Fix state number
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2020-02-17 12:42:25 +01:00 |
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water_ADC(3)_aug-cc-pVTZ.dat
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Fix state number
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2020-02-17 12:42:25 +01:00 |
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water_CC2_aug-cc-pVTZ.dat
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Fix state number
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2020-02-17 12:42:25 +01:00 |
|
water_CC3_6-31+G(d).dat
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Regenerate QUEST#1
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2020-03-10 18:31:13 +01:00 |
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water_CC3_aug-cc-pVDZ.dat
|
Fix transition for water
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2020-01-29 17:20:34 +01:00 |
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water_CC3_aug-cc-pVQZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
water_CC3_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
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water_CC3(FC)_aug-cc-pVDZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
water_CC3(FC)_aug-cc-pVQZ.dat
|
Fix FC
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2020-03-15 17:49:22 +01:00 |
|
water_CC3(FC)_aug-cc-pVTZ.dat
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
water_CC3(FC)_d-aug-cc-pVQZ.dat
|
Fix FC
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2020-03-15 17:49:22 +01:00 |
|
water_CC3(FC)_d-aug-cc-pVTZ.dat
|
Fix FC
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2020-03-15 17:49:22 +01:00 |
|
water_CC3(FC)_t-aug-cc-pVQZ.dat
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Fix FC
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2020-03-15 17:49:22 +01:00 |
|
water_CC3(Full)_aug-cc-pV5Z.dat
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Fix transition for water
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2020-01-29 17:20:34 +01:00 |
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water_CC3(Full)_aug-cc-pVQZ.dat
|
Fix transition for water
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2020-01-29 17:20:34 +01:00 |
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water_CC3(Full)_d-aug-cc-pV5Z.dat
|
Fix transition for water
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2020-01-29 17:20:34 +01:00 |
|
water_CC3(Full)_d-aug-cc-pVQZ.dat
|
Fix transition for water
|
2020-01-29 17:20:34 +01:00 |
|
water_CC3(Full)_t-aug-cc-pVQZ.dat
|
Fix transition for water
|
2020-01-29 17:20:34 +01:00 |
|
water_CCSD_aug-cc-pVTZ.dat
|
Fix state number
|
2020-02-17 12:42:25 +01:00 |
|
water_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix state number
|
2020-02-17 12:42:25 +01:00 |
|
water_CCSDT_6-31+G(d).dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
water_CCSDT_aug-cc-pVDZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
water_CCSDT_aug-cc-pVQZ.dat
|
Fix transition for water
|
2020-01-29 17:20:34 +01:00 |
|
water_CCSDT_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
water_CCSDT-3_aug-cc-pVTZ.dat
|
Fix state number
|
2020-02-17 12:42:25 +01:00 |
|
water_CCSDTQ_6-31+G(d).dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
water_CCSDTQ_aug-cc-pVDZ.dat
|
Fix transition for water
|
2020-01-29 17:20:34 +01:00 |
|
water_CCSDTQ_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
water_CCSDTQP_aug-cc-pVDZ.dat
|
Fix transition for water
|
2020-01-29 17:20:34 +01:00 |
|
water_CIS(D)_aug-cc-pVTZ.dat
|
Fix state number
|
2020-02-17 12:42:25 +01:00 |
|
water_CIS(D∞)_aug-cc-pVTZ.dat
|
Fix state number
|
2020-02-17 12:42:25 +01:00 |
|
water_exFCI_aug-cc-pVDZ.dat
|
Fix transition for water
|
2020-01-29 17:20:34 +01:00 |
|
water_exFCI_aug-cc-pVQZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
water_exFCI_aug-cc-pVTZ.dat
|
Fix transition for water
|
2020-01-29 17:20:34 +01:00 |
|
water_exp.dat
|
Add CBS to experimental
|
2020-03-20 10:32:24 +01:00 |
|
water_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix state number
|
2020-02-17 12:42:25 +01:00 |
|
water_TBE_CBS.dat
|
Fix state number
|
2020-02-17 12:42:25 +01:00 |
|
water_TBE(FC)_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
