| .. |
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acetaldehyde_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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acetaldehyde_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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acetaldehyde_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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acetaldehyde_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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acetaldehyde_CC3_aug-cc-pVTZ.dat
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Add code
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2020-01-29 17:20:34 +01:00 |
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acetaldehyde_CC3(FC)_aug-cc-pVDZ.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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acetaldehyde_CC3(FC)_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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acetaldehyde_CC3(FC)_aug-cc-pVTZ.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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acetaldehyde_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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acetaldehyde_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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acetaldehyde_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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acetaldehyde_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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acetaldehyde_CCSDT_aug-cc-pVTZ.dat
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Add code
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2020-01-29 17:20:34 +01:00 |
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acetaldehyde_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 |
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acetaldehyde_CIS(D-infty)_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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acetaldehyde_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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acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat
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Add geometry and DOI
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2020-02-15 17:43:30 +01:00 |
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acetaldehyde_exFCI_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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acetaldehyde_exFCI_aug-cc-pVTZ.dat
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Add code
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2020-01-29 17:20:34 +01:00 |
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acetaldehyde_exp.dat
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Fix experimental typo
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2020-02-10 12:01:31 +01:00 |
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acetaldehyde_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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acetaldehyde_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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acetaldehyde_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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acetaldehyde_TBE(FC)_aug-cc-pVTZ.dat
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Add geometry and DOI
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2020-02-15 17:43:30 +01:00 |
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acetone_CC3_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_CC3_aug-cc-pVDZ.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_CC3_aug-cc-pVTZ.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_CCSDT_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_CCSDT_aug-cc-pVDZ.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_CCSDT_aug-cc-pVTZ.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_CCSDTQ_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_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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Add missing geometry and code
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2020-02-17 11:34:19 +01:00 |
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acetone_TBE_CBS.dat
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Add DOI for TBE
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2020-02-17 11:34:19 +01:00 |
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acetone_TBE(FC)_aug-cc-pVTZ.dat
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Add DOI for TBE
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2020-02-17 11:34:19 +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_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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Fix significative figures in datafiles
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2020-02-03 13:26:26 +01:00 |
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acetylene_CC3(FC)_aug-cc-pVDZ.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(FC)_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(FC)_aug-cc-pVTZ.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(FC)_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_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_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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Add code
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2020-01-29 17:20:34 +01:00 |
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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 |
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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-infty)_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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Add geometry and DOI
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2020-02-15 17:43:30 +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
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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_exp.dat
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Fix experimental typo
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2020-02-10 12:01:31 +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_CC3_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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acrolein_CC3_aug-cc-pVDZ.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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acrolein_CC3_aug-cc-pVTZ.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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acrolein_CCSDT_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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acrolein_CCSDT_aug-cc-pVDZ.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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acrolein_CCSDT_aug-cc-pVTZ.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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acrolein_exp.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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acrolein_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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acrolein_NEVPT2_aug-cc-pVTZ.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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acrolein_TBE_CBS.dat
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Add DOI for TBE
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2020-02-17 11:34:19 +01:00 |
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acrolein_TBE(FC)_aug-cc-pVTZ.dat
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Add DOI for TBE
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2020-02-17 11:34:19 +01:00 |
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ammonia_ADC(2)_aug-cc-pVTZ.dat
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Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_ADC(3)_aug-cc-pVTZ.dat
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Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CC2_aug-cc-pVTZ.dat
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Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CC3_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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ammonia_CC3_aug-cc-pVQZ.dat
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Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CC3_aug-cc-pVTZ.dat
|
Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CC3(FC)_aug-cc-pVDZ.dat
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Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CC3(FC)_aug-cc-pVQZ.dat
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Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CC3(FC)_aug-cc-pVTZ.dat
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Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CC3(FC)_d-aug-cc-pVQZ.dat
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Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CC3(FC)_d-aug-cc-pVTZ.dat
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Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CC3(FC)_t-aug-cc-pVQZ.dat
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Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CC3(Full)_aug-cc-pV5Z.dat
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Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CC3(Full)_aug-cc-pVQZ.dat
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Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CC3(Full)_d-aug-cc-pV5Z.dat
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Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CC3(Full)_d-aug-cc-pVQZ.dat
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Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CC3(Full)_t-aug-cc-pVQZ.dat
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Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CCSD_aug-cc-pVTZ.dat
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Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_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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ammonia_CCSDT_aug-cc-pVDZ.dat
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Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CCSDT_aug-cc-pVQZ.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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ammonia_CCSDT_aug-cc-pVTZ.dat
|
Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CCSDT-3_aug-cc-pVTZ.dat
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Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CCSDTQ_aug-cc-pVDZ.dat
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Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CCSDTQ_aug-cc-pVTZ.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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ammonia_CCSDTQP_aug-cc-pVDZ.dat
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Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CIS(D-infty)_aug-cc-pVTZ.dat
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Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CIS(D)_aug-cc-pVTZ.dat
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Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CIS(D∞)_aug-cc-pVTZ.dat
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Add geometry and DOI
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2020-02-15 17:43:30 +01:00 |
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ammonia_exFCI_aug-cc-pVDZ.dat
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Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_exFCI_aug-cc-pVQZ.dat
|
Fix transition for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_exFCI_aug-cc-pVTZ.dat
|
Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
|
ammonia_exp.dat
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Fix experimental typo
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2020-02-10 12:01:31 +01:00 |
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ammonia_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix filenames for STEOM-CCSD
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2020-02-03 17:44:40 +01:00 |
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ammonia_TBE_CBS.dat
|
Fix CBS filenames
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2020-02-03 17:41:37 +01:00 |
|
ammonia_TBE(FC)_aug-cc-pVTZ.dat
|
Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
|
benzene_CC3_6-31+G(d).dat
|
Add missing geometry and code
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2020-02-17 11:34:19 +01:00 |
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benzene_CC3_aug-cc-pVDZ.dat
|
Add missing geometry and code
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2020-02-17 11:34:19 +01:00 |
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benzene_CC3_aug-cc-pVTZ.dat
|
Add missing geometry and code
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2020-02-17 11:34:19 +01:00 |
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benzene_CCSDT_6-31+G(d).dat
|
Add missing geometry and code
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2020-02-17 11:34:19 +01:00 |
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benzene_CCSDT_aug-cc-pVDZ.dat
|
Add missing geometry and code
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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_exp.dat
|
Add missing geometry and code
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2020-02-17 11:34:19 +01:00 |
|
benzene_NEVPT2_aug-cc-pVTZ.dat
|
Add missing geometry and code
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2020-02-17 11:34:19 +01:00 |
|
benzene_TBE_CBS.dat
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Add DOI for TBE
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2020-02-17 11:34:19 +01:00 |
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benzene_TBE(FC)_aug-cc-pVTZ.dat
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Add DOI for TBE
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2020-02-17 11:34:19 +01:00 |
|
butadiene_CC3_6-31+G(d).dat
|
Add missing geometry and code
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2020-02-17 11:34:19 +01:00 |
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butadiene_CC3_aug-cc-pVDZ.dat
|
Add missing geometry and code
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2020-02-17 11:34:19 +01:00 |
|
butadiene_CC3_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
butadiene_CCSDT_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
butadiene_CCSDT_aug-cc-pVDZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
butadiene_CCSDT_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
butadiene_CCSDTQ_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
butadiene_exp.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +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
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
butadiene_TBE_CBS.dat
|
Add DOI for TBE
|
2020-02-17 11:34:19 +01:00 |
|
butadiene_TBE(FC)_aug-cc-pVTZ.dat
|
Add DOI for TBE
|
2020-02-17 11:34:19 +01:00 |
|
carbon_monoxide_ADC(2)_aug-cc-pVTZ.dat
|
Fix carbon monoxide typo
|
2020-01-29 17:20:34 +01:00 |
|
carbon_monoxide_ADC(3)_aug-cc-pVTZ.dat
|
Fix carbon monoxide typo
|
2020-01-29 17:20:34 +01:00 |
|
carbon_monoxide_CC2_aug-cc-pVTZ.dat
|
Fix carbon monoxide typo
|
2020-01-29 17:20:34 +01:00 |
|
carbon_monoxide_CC3_aug-cc-pVDZ.dat
|
Fix excitations for carbon monoxide
|
2020-01-29 17:20:34 +01:00 |
|
carbon_monoxide_CC3_aug-cc-pVQZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
carbon_monoxide_CC3_aug-cc-pVTZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat
|
Fix excitations for carbon monoxide
|
2020-01-29 17:20:34 +01:00 |
|
carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat
|
Fix excitations for carbon monoxide
|
2020-01-29 17:20:34 +01:00 |
|
carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat
|
Fix excitations for carbon monoxide
|
2020-01-29 17:20:34 +01:00 |
|
carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat
|
Fix excitations for carbon monoxide
|
2020-01-29 17:20:34 +01:00 |
|
carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat
|
Fix excitations for carbon monoxide
|
2020-01-29 17:20:34 +01:00 |
|
carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat
|
Fix excitations for carbon monoxide
|
2020-01-29 17:20:34 +01:00 |
|
carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat
|
Fix excitations for carbon monoxide
|
2020-01-29 17:20:34 +01:00 |
|
carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat
|
Fix excitations for carbon monoxide
|
2020-01-29 17:20:34 +01:00 |
|
carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat
|
Fix excitations for carbon monoxide
|
2020-01-29 17:20:34 +01:00 |
|
carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat
|
Fix excitations for carbon monoxide
|
2020-01-29 17:20:34 +01:00 |
|
carbon_monoxide_CCSD_aug-cc-pVTZ.dat
|
Fix carbon monoxide typo
|
2020-01-29 17:20:34 +01:00 |
|
carbon_monoxide_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix filenames for CCSDR(3)
|
2020-02-03 17:43:00 +01:00 |
|
carbon_monoxide_CCSDT_aug-cc-pVDZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
carbon_monoxide_CCSDT_aug-cc-pVQZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
carbon_monoxide_CCSDT_aug-cc-pVTZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
carbon_monoxide_CCSDT-3_aug-cc-pVTZ.dat
|
Fix carbon monoxide typo
|
2020-01-29 17:20:34 +01:00 |
|
carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat
|
Fix excitations for carbon monoxide
|
2020-01-29 17:20:34 +01:00 |
|
carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat
|
Fix excitations for carbon monoxide
|
2020-01-29 17:20:34 +01:00 |
|
carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat
|
Fix excitations for carbon monoxide
|
2020-01-29 17:20:34 +01:00 |
|
carbon_monoxide_CIS(D-infty)_aug-cc-pVTZ.dat
|
Fix carbon monoxide typo
|
2020-01-29 17:20:34 +01:00 |
|
carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat
|
Fix carbon monoxide typo
|
2020-01-29 17:20:34 +01:00 |
|
carbon_monoxide_exFCI_aug-cc-pVDZ.dat
|
Fix excitations for carbon monoxide
|
2020-01-29 17:20:34 +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 significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
carbon_monoxide_exp.dat
|
Fix experimental typo
|
2020-02-10 12:01:31 +01:00 |
|
carbon_monoxide_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix filenames for STEOM-CCSD
|
2020-02-03 17:44:40 +01:00 |
|
carbon_monoxide_TBE_CBS.dat
|
Fix CBS filenames
|
2020-02-03 17:41:37 +01:00 |
|
carbon_monoxide_TBE(FC)_aug-cc-pVTZ.dat
|
Fix carbon monoxide typo
|
2020-01-29 17:20:34 +01:00 |
|
carbon_monoxyde_ADC(2)_aug-cc-pVTZ.dat
|
Add geometry and DOI
|
2020-02-15 17:43:30 +01:00 |
|
carbon_monoxyde_ADC(3)_aug-cc-pVTZ.dat
|
Add geometry and DOI
|
2020-02-15 17:43:30 +01:00 |
|
carbon_monoxyde_CC2_aug-cc-pVTZ.dat
|
Add geometry and DOI
|
2020-02-15 17:43:30 +01:00 |
|
carbon_monoxyde_CC3_aug-cc-pVTZ.dat
|
Add geometry and DOI
|
2020-02-15 17:43:30 +01:00 |
|
carbon_monoxyde_CCSD_aug-cc-pVTZ.dat
|
Add geometry and DOI
|
2020-02-15 17:43:30 +01:00 |
|
carbon_monoxyde_CCSDR(3)_aug-cc-pVTZ.dat
|
Add geometry and DOI
|
2020-02-15 17:43:30 +01:00 |
|
carbon_monoxyde_CCSDT_aug-cc-pVTZ.dat
|
Add geometry and DOI
|
2020-02-15 17:43:30 +01:00 |
|
carbon_monoxyde_CCSDT-3_aug-cc-pVTZ.dat
|
Add geometry and DOI
|
2020-02-15 17:43:30 +01:00 |
|
carbon_monoxyde_CCSDTQ_aug-cc-pVTZ.dat
|
Add geometry and DOI
|
2020-02-15 17:43:30 +01:00 |
|
carbon_monoxyde_CIS(D)_aug-cc-pVTZ.dat
|
Add geometry and DOI
|
2020-02-15 17:43:30 +01:00 |
|
carbon_monoxyde_CIS(D∞)_aug-cc-pVTZ.dat
|
Add geometry and DOI
|
2020-02-15 17:43:30 +01:00 |
|
carbon_monoxyde_STEOM-CCSD_aug-cc-pVTZ.dat
|
Add geometry and DOI
|
2020-02-15 17:43:30 +01:00 |
|
carbon_monoxyde_TBE(FC)_aug-cc-pVTZ.dat
|
Add geometry and DOI
|
2020-02-15 17:43:30 +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
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyanoacetylene_CC3(FC)_6-31+G(d).dat
|
Add cyanoacetylene
|
2020-02-17 11:34:20 +01:00 |
|
cyanoacetylene_CC3(FC)_aug-cc-pV5Z.dat
|
Add cyanoacetylene
|
2020-02-17 11:34:20 +01:00 |
|
cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat
|
Add cyanoacetylene
|
2020-02-17 11:34:20 +01:00 |
|
cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat
|
Add cyanoacetylene
|
2020-02-17 11:34:20 +01:00 |
|
cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat
|
Add cyanoacetylene
|
2020-02-17 11:34:20 +01:00 |
|
cyanoacetylene_CC3(FC)_d-aug-cc-pVQZ.dat
|
Add cyanoacetylene
|
2020-02-17 11:34:20 +01:00 |
|
cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat
|
Add cyanoacetylene
|
2020-02-17 11:34:20 +01:00 |
|
cyanoacetylene_CC3(Full)_d-aug-cc-pVQZ.dat
|
Add cyanoacetylene
|
2020-02-17 11:34:20 +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_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_exp.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +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_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_CC3_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyanoformaldehyde_CC3_aug-cc-pVDZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyanoformaldehyde_CC3_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyanoformaldehyde_CCSDT_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyanoformaldehyde_CCSDT_aug-cc-pVDZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyanoformaldehyde_CCSDT_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyanoformaldehyde_exp.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyanoformaldehyde_FCI_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyanoformaldehyde_NEVPT2_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyanoformaldehyde_TBE_CBS.dat
|
Add DOI for TBE
|
2020-02-17 11:34:19 +01:00 |
|
cyanoformaldehyde_TBE(FC)_aug-cc-pVTZ.dat
|
Add DOI for TBE
|
2020-02-17 11:34:19 +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
|
Add missing geometry and code
|
2020-02-17 11:34:19 +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_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_exp.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +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_NEVPT2_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +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_CC3_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyclopentadiene_CC3_aug-cc-pVDZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyclopentadiene_CC3_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyclopentadiene_CCSDT_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyclopentadiene_CCSDT_aug-cc-pVDZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyclopentadiene_CCSDT_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyclopentadiene_exp.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyclopentadiene_NEVPT2_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyclopentadiene_TBE_CBS.dat
|
Add DOI for TBE
|
2020-02-17 11:34:19 +01:00 |
|
cyclopentadiene_TBE(FC)_aug-cc-pVTZ.dat
|
Add DOI for TBE
|
2020-02-17 11:34:19 +01:00 |
|
cyclopropene_ADC(2)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
cyclopropene_ADC(3)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
cyclopropene_CC2_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
cyclopropene_CC3_aug-cc-pVDZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
cyclopropene_CC3_aug-cc-pVTZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
cyclopropene_CC3(FC)_aug-cc-pVDZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
cyclopropene_CC3(FC)_aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
cyclopropene_CC3(FC)_aug-cc-pVTZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +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
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
cyclopropene_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix filenames for CCSDR(3)
|
2020-02-03 17:43:00 +01:00 |
|
cyclopropene_CCSDT_aug-cc-pVDZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
cyclopropene_CCSDT_aug-cc-pVTZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
cyclopropene_CCSDT-3_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
cyclopropene_CIS(D-infty)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
cyclopropene_CIS(D)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
cyclopropene_CIS(D∞)_aug-cc-pVTZ.dat
|
Add geometry and DOI
|
2020-02-15 17:43:30 +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
|
Fix experimental typo
|
2020-02-10 12:01:31 +01:00 |
|
cyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix filenames for STEOM-CCSD
|
2020-02-03 17:44:40 +01:00 |
|
cyclopropene_TBE_CBS.dat
|
Fix CBS filenames
|
2020-02-03 17:41:37 +01:00 |
|
cyclopropene_TBE(FC)_aug-cc-pVTZ.dat
|
Rename and fix TBE and TBE(FC)
|
2020-01-29 17:20:34 +01:00 |
|
cyclopropenethione_CC3_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyclopropenethione_CC3_aug-cc-pVDZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyclopropenethione_CC3_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyclopropenethione_CCSDT_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyclopropenethione_CCSDT_aug-cc-pVDZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyclopropenethione_CCSDT_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyclopropenethione_CCSDTQ_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +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
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyclopropenethione_TBE_CBS.dat
|
Add DOI for TBE
|
2020-02-17 11:34:19 +01:00 |
|
cyclopropenethione_TBE(FC)_aug-cc-pVTZ.dat
|
Add DOI for TBE
|
2020-02-17 11:34:19 +01:00 |
|
cyclopropenone_CC3_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyclopropenone_CC3_aug-cc-pVDZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyclopropenone_CC3_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyclopropenone_CCSDT_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyclopropenone_CCSDT_aug-cc-pVDZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyclopropenone_CCSDT_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyclopropenone_CCSDTQ_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyclopropenone_exp.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +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
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
cyclopropenone_TBE_CBS.dat
|
Add DOI for TBE
|
2020-02-17 11:34:19 +01:00 |
|
cyclopropenone_TBE(FC)_aug-cc-pVTZ.dat
|
Add DOI for TBE
|
2020-02-17 11:34:19 +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
|
Add missing geometry and code
|
2020-02-17 11:34:19 +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_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_exp.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +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_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_aug-cc-pVDZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
diazomethane_CC3_aug-cc-pVTZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
diazomethane_CC3(FC)_aug-cc-pVDZ.dat
|
Fix excitations for diazomethane
|
2020-01-29 17:20:34 +01:00 |
|
diazomethane_CC3(FC)_aug-cc-pVQZ.dat
|
Fix excitations for diazomethane
|
2020-01-29 17:20:34 +01:00 |
|
diazomethane_CC3(FC)_aug-cc-pVTZ.dat
|
Fix excitations for diazomethane
|
2020-01-29 17:20:34 +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_aug-cc-pVDZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
diazomethane_CCSDT_aug-cc-pVTZ.dat
|
Fix transition for diazomethane
|
2020-01-29 17:20:34 +01:00 |
|
diazomethane_CCSDT-3_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
diazomethane_CIS(D-infty)_aug-cc-pVTZ.dat
|
Fix excitations for diazomethane
|
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
|
Add geometry and DOI
|
2020-02-15 17:43:30 +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
|
Fix experimental typo
|
2020-02-10 12:01:31 +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
|
Fix CBS filenames
|
2020-02-03 17:41:37 +01:00 |
|
diazomethane_TBE(FC)_aug-cc-pVTZ.dat
|
Fix excitations for diazomethane
|
2020-01-29 17:20:34 +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_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
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_CC3(FC)_aug-cc-pVDZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_CC3(FC)_aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_CC3(FC)_aug-cc-pVTZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_CC3(Full)_aug-cc-pV5Z.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_CC3(Full)_aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +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_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
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
dinitrogen_CCSDT-3_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_CCSDTQ_aug-cc-pVDZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_CCSDTQ_aug-cc-pVTZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
dinitrogen_CCSDTQP_aug-cc-pVDZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
dinitrogen_CIS(D-infty)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +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
|
Add geometry and DOI
|
2020-02-15 17:43:30 +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
|
Fix experimental typo
|
2020-02-10 12:01:31 +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
|
Fix CBS filenames
|
2020-02-03 17:41:37 +01:00 |
|
dinitrogen_TBE(FC)_aug-cc-pVTZ.dat
|
Rename and fix TBE and TBE(FC)
|
2020-01-29 17:20:34 +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_CC2_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
ethylene_CC3_aug-cc-pVDZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
ethylene_CC3_aug-cc-pVTZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
ethylene_CC3(FC)_aug-cc-pVDZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
ethylene_CC3(FC)_aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
ethylene_CC3(FC)_aug-cc-pVTZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
ethylene_CC3(FC)_d-aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +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_aug-cc-pVDZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
ethylene_CCSDT_aug-cc-pVTZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
ethylene_CCSDT-3_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
ethylene_CCSDTQ_aug-cc-pVDZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
ethylene_CCSDTQ_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
ethylene_CIS(D-infty)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +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
|
Add geometry and DOI
|
2020-02-15 17:43:30 +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
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
ethylene_exp.dat
|
Fix experimental typo
|
2020-02-10 12:01:31 +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 |
|
formaldehyde_ADC(2)_aug-cc-pVTZ.dat
|
Fix excitation for formaldehyde
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_ADC(3)_aug-cc-pVTZ.dat
|
Fix excitation for formaldehyde
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CC2_aug-cc-pVTZ.dat
|
Fix excitation for formaldehyde
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CC3_aug-cc-pVDZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
formaldehyde_CC3_aug-cc-pVTZ.dat
|
Fix excitation for formaldehyde
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CC3(FC)_aug-cc-pVDZ.dat
|
Fix excitation for formaldehyde
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CC3(FC)_aug-cc-pVQZ.dat
|
Fix excitation for formaldehyde
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CC3(FC)_aug-cc-pVTZ.dat
|
Fix excitation for formaldehyde
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat
|
Fix excitation for formaldehyde
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CC3(Full)_aug-cc-pV5Z.dat
|
Fix excitation for formaldehyde
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CC3(Full)_aug-cc-pVQZ.dat
|
Fix excitation for formaldehyde
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat
|
Fix excitation for formaldehyde
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat
|
Fix excitation for formaldehyde
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CCSD_aug-cc-pVTZ.dat
|
Fix excitation for formaldehyde
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix filenames for CCSDR(3)
|
2020-02-03 17:43:00 +01:00 |
|
formaldehyde_CCSDT_aug-cc-pVDZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
formaldehyde_CCSDT_aug-cc-pVTZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
formaldehyde_CCSDT-3_aug-cc-pVTZ.dat
|
Fix excitation for formaldehyde
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CCSDTQ_aug-cc-pVDZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
formaldehyde_CCSDTQ_aug-cc-pVTZ.dat
|
Fix excitation for formaldehyde
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat
|
Fix excitation for formaldehyde
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CIS(D)_aug-cc-pVTZ.dat
|
Fix excitation for formaldehyde
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat
|
Add geometry and DOI
|
2020-02-15 17:43:30 +01:00 |
|
formaldehyde_exFCI_aug-cc-pVDZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
formaldehyde_exFCI_aug-cc-pVTZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
formaldehyde_exp.dat
|
Fix experimental typo
|
2020-02-10 12:01:31 +01:00 |
|
formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix filenames for STEOM-CCSD
|
2020-02-03 17:44:40 +01:00 |
|
formaldehyde_TBE_CBS.dat
|
Fix CBS filenames
|
2020-02-03 17:41:37 +01:00 |
|
formaldehyde_TBE(FC)_aug-cc-pVTZ.dat
|
Fix excitation for formaldehyde
|
2020-01-29 17:20:34 +01:00 |
|
formamide_ADC(2)_aug-cc-pVTZ.dat
|
Fix excitation for formamide
|
2020-01-29 17:20:34 +01:00 |
|
formamide_ADC(3)_aug-cc-pVTZ.dat
|
Fix excitation for formamide
|
2020-01-29 17:20:34 +01:00 |
|
formamide_CC2_aug-cc-pVTZ.dat
|
Fix excitation for formamide
|
2020-01-29 17:20:34 +01:00 |
|
formamide_CC3_aug-cc-pVDZ.dat
|
Fix excitation for formamide
|
2020-01-29 17:20:34 +01:00 |
|
formamide_CC3_aug-cc-pVTZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
formamide_CC3(FC)_aug-cc-pVDZ.dat
|
Fix excitation for formamide
|
2020-01-29 17:20:34 +01:00 |
|
formamide_CC3(FC)_aug-cc-pVQZ.dat
|
Fix excitation for formamide
|
2020-01-29 17:20:34 +01:00 |
|
formamide_CC3(FC)_aug-cc-pVTZ.dat
|
Fix excitation for formamide
|
2020-01-29 17:20:34 +01:00 |
|
formamide_CC3(Full)_aug-cc-pVQZ.dat
|
Fix excitation for formamide
|
2020-01-29 17:20:34 +01:00 |
|
formamide_CCSD_aug-cc-pVTZ.dat
|
Fix excitation for formamide
|
2020-01-29 17:20:34 +01:00 |
|
formamide_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix filenames for CCSDR(3)
|
2020-02-03 17:43:00 +01:00 |
|
formamide_CCSDT_aug-cc-pVDZ.dat
|
Fix excitation for formamide
|
2020-01-29 17:20:34 +01:00 |
|
formamide_CCSDT_aug-cc-pVTZ.dat
|
Fix excitation for formamide
|
2020-01-29 17:20:34 +01:00 |
|
formamide_CCSDT-3_aug-cc-pVTZ.dat
|
Fix excitation for formamide
|
2020-01-29 17:20:34 +01:00 |
|
formamide_CIS(D-infty)_aug-cc-pVTZ.dat
|
Fix excitation for formamide
|
2020-01-29 17:20:34 +01:00 |
|
formamide_CIS(D)_aug-cc-pVTZ.dat
|
Fix excitation for formamide
|
2020-01-29 17:20:34 +01:00 |
|
formamide_CIS(D∞)_aug-cc-pVTZ.dat
|
Add geometry and DOI
|
2020-02-15 17:43:30 +01:00 |
|
formamide_exFCI_aug-cc-pVDZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
formamide_exFCI_aug-cc-pVTZ.dat
|
Fix excitation for formamide
|
2020-01-29 17:20:34 +01:00 |
|
formamide_exp.dat
|
Fix experimental typo
|
2020-02-10 12:01:31 +01:00 |
|
formamide_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix filenames for STEOM-CCSD
|
2020-02-03 17:44:40 +01:00 |
|
formamide_TBE_CBS.dat
|
Fix CBS filenames
|
2020-02-03 17:41:37 +01:00 |
|
formamide_TBE(FC)_aug-cc-pVTZ.dat
|
Fix excitation for formamide
|
2020-01-29 17:20:34 +01:00 |
|
furan_CC3_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
furan_CC3_aug-cc-pVDZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
furan_CC3_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
furan_CCSDT_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
furan_CCSDT_aug-cc-pVDZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
furan_CCSDT_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
furan_exp.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
furan_NEVPT2_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
furan_TBE_CBS.dat
|
Add DOI for TBE
|
2020-02-17 11:34:19 +01:00 |
|
furan_TBE(FC)_aug-cc-pVTZ.dat
|
Add DOI for TBE
|
2020-02-17 11:34:19 +01:00 |
|
glyoxal_CC3_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
glyoxal_CC3_aug-cc-pVDZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
glyoxal_CC3_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
glyoxal_CCSDT_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
glyoxal_CCSDT_aug-cc-pVDZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
glyoxal_CCSDT_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
glyoxal_CCSDTQ_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
glyoxal_exp.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
glyoxal_FCI_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
glyoxal_NEVPT2_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
glyoxal_TBE_CBS.dat
|
Add DOI for TBE
|
2020-02-17 11:34:19 +01:00 |
|
glyoxal_TBE(FC)_aug-cc-pVTZ.dat
|
Add DOI for TBE
|
2020-02-17 11:34:19 +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_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_chloride_CC3(FC)_aug-cc-pVDZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_chloride_CC3(FC)_aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_chloride_CC3(FC)_aug-cc-pVTZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_chloride_CC3(FC)_d-aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_chloride_CC3(FC)_d-aug-cc-pVTZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_chloride_CC3(FC)_t-aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +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_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_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_chloride_CIS(D-infty)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +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
|
Add geometry and DOI
|
2020-02-15 17:43:30 +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_aug-cc-pVDZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
hydrogen_sulfide_CC3_aug-cc-pVQZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
hydrogen_sulfide_CC3_aug-cc-pVTZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_sulfide_CC3(FC)_aug-cc-pVDZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_sulfide_CC3(FC)_aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_sulfide_CC3(FC)_aug-cc-pVTZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_sulfide_CC3(FC)_d-aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_sulfide_CC3(FC)_d-aug-cc-pVTZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_sulfide_CC3(FC)_t-aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +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_aug-cc-pVDZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +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
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_sulfide_CCSDT-3_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_sulfide_CCSDTQ_aug-cc-pVDZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
hydrogen_sulfide_CCSDTQ_aug-cc-pVTZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_sulfide_CCSDTQP_aug-cc-pVDZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
hydrogen_sulfide_CIS(D-infty)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +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
|
Add geometry and DOI
|
2020-02-15 17:43:30 +01:00 |
|
hydrogen_sulfide_exFCI_aug-cc-pVDZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +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
|
Fix experimental typo
|
2020-02-10 12:01:31 +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_CC3_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
imidazole_CC3_aug-cc-pVDZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
imidazole_CC3_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
imidazole_CCSDT_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
imidazole_CCSDT_aug-cc-pVDZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
imidazole_exp.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
imidazole_NEVPT2_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
imidazole_TBE_CBS.dat
|
Add DOI for TBE
|
2020-02-17 11:34:19 +01:00 |
|
imidazole_TBE(FC)_aug-cc-pVTZ.dat
|
Add DOI for TBE
|
2020-02-17 11:34:19 +01:00 |
|
isobutene_CC3_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
isobutene_CC3_aug-cc-pVDZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
isobutene_CC3_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
isobutene_CCSDT_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
isobutene_CCSDT_aug-cc-pVDZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
isobutene_CCSDT_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
isobutene_exp.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
isobutene_FCI_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
isobutene_NEVPT2_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
isobutene_TBE_CBS.dat
|
Add DOI for TBE
|
2020-02-17 11:34:19 +01:00 |
|
isobutene_TBE(FC)_aug-cc-pVTZ.dat
|
Add DOI for TBE
|
2020-02-17 11:34:19 +01:00 |
|
ketene_ADC(2)_aug-cc-pVTZ.dat
|
Fix excitation for ketene
|
2020-01-29 17:20:34 +01:00 |
|
ketene_ADC(3)_aug-cc-pVTZ.dat
|
Fix excitation for ketene
|
2020-01-29 17:20:34 +01:00 |
|
ketene_CC2_aug-cc-pVTZ.dat
|
Fix excitation for ketene
|
2020-01-29 17:20:34 +01:00 |
|
ketene_CC3_aug-cc-pVDZ.dat
|
Fix excitation for ketene
|
2020-01-29 17:20:34 +01:00 |
|
ketene_CC3_aug-cc-pVTZ.dat
|
Fix excitation for ketene
|
2020-01-29 17:20:34 +01:00 |
|
ketene_CC3(FC)_aug-cc-pVDZ.dat
|
Fix excitation for ketene
|
2020-01-29 17:20:34 +01:00 |
|
ketene_CC3(FC)_aug-cc-pVQZ.dat
|
Fix excitation for ketene
|
2020-01-29 17:20:34 +01:00 |
|
ketene_CC3(FC)_aug-cc-pVTZ.dat
|
Fix excitation for ketene
|
2020-01-29 17:20:34 +01:00 |
|
ketene_CC3(Full)_aug-cc-pVQZ.dat
|
Fix excitation for ketene
|
2020-01-29 17:20:34 +01:00 |
|
ketene_CC3(Full)_d-aug-cc-pVQZ.dat
|
Fix excitation for ketene
|
2020-01-29 17:20:34 +01:00 |
|
ketene_CCSD_aug-cc-pVTZ.dat
|
Fix excitation for ketene
|
2020-01-29 17:20:34 +01:00 |
|
ketene_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix filenames for CCSDR(3)
|
2020-02-03 17:43:00 +01:00 |
|
ketene_CCSDT_aug-cc-pVDZ.dat
|
Fix excitation for ketene
|
2020-01-29 17:20:34 +01:00 |
|
ketene_CCSDT_aug-cc-pVTZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
ketene_CCSDT-3_aug-cc-pVTZ.dat
|
Fix excitation for ketene
|
2020-01-29 17:20:34 +01:00 |
|
ketene_CIS(D-infty)_aug-cc-pVTZ.dat
|
Fix excitation for ketene
|
2020-01-29 17:20:34 +01:00 |
|
ketene_CIS(D)_aug-cc-pVTZ.dat
|
Fix excitation for ketene
|
2020-01-29 17:20:34 +01:00 |
|
ketene_CIS(D∞)_aug-cc-pVTZ.dat
|
Add geometry and DOI
|
2020-02-15 17:43:30 +01:00 |
|
ketene_exFCI_aug-cc-pVDZ.dat
|
Fix excitation for ketene
|
2020-01-29 17:20:34 +01:00 |
|
ketene_exFCI_aug-cc-pVTZ.dat
|
Fix excitation for ketene
|
2020-01-29 17:20:34 +01:00 |
|
ketene_exp.dat
|
Fix experimental typo
|
2020-02-10 12:01:31 +01:00 |
|
ketene_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix filenames for STEOM-CCSD
|
2020-02-03 17:44:40 +01:00 |
|
ketene_TBE_CBS.dat
|
Fix CBS filenames
|
2020-02-03 17:41:37 +01:00 |
|
ketene_TBE(FC)_aug-cc-pVTZ.dat
|
Fix excitation for ketene
|
2020-01-29 17:20:34 +01:00 |
|
methanimine_ADC(2)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
methanimine_ADC(3)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
methanimine_CC2_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
methanimine_CC3_aug-cc-pVDZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
methanimine_CC3_aug-cc-pVTZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
methanimine_CC3(FC)_aug-cc-pVDZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
methanimine_CC3(FC)_aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
methanimine_CC3(FC)_aug-cc-pVTZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
methanimine_CC3(FC)_d-aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
methanimine_CC3(Full)_aug-cc-pV5Z.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
methanimine_CC3(Full)_aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
methanimine_CC3(Full)_d-aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
methanimine_CCSD_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
methanimine_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix filenames for CCSDR(3)
|
2020-02-03 17:43:00 +01:00 |
|
methanimine_CCSDT_aug-cc-pVDZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
methanimine_CCSDT_aug-cc-pVTZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
methanimine_CCSDT-3_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
methanimine_CCSDTQ_aug-cc-pVDZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
methanimine_CCSDTQ_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
methanimine_CIS(D-infty)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
methanimine_CIS(D)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
methanimine_CIS(D∞)_aug-cc-pVTZ.dat
|
Add geometry and DOI
|
2020-02-15 17:43:30 +01:00 |
|
methanimine_exFCI_aug-cc-pVDZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
methanimine_exFCI_aug-cc-pVTZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
methanimine_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix filenames for STEOM-CCSD
|
2020-02-03 17:44:40 +01:00 |
|
methanimine_TBE_CBS.dat
|
Fix CBS filenames
|
2020-02-03 17:41:37 +01:00 |
|
methanimine_TBE(FC)_aug-cc-pVTZ.dat
|
Fix TBE
|
2020-02-17 11:31:07 +01:00 |
|
methylenecyclopropene_CC3_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
methylenecyclopropene_CC3_aug-cc-pVDZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
methylenecyclopropene_CC3_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
methylenecyclopropene_CCSDT_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
methylenecyclopropene_CCSDT_aug-cc-pVDZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
methylenecyclopropene_CCSDT_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
methylenecyclopropene_CCSDTQ_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
methylenecyclopropene_exp.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
methylenecyclopropene_FCI_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
methylenecyclopropene_NEVPT2_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
methylenecyclopropene_TBE_CBS.dat
|
Add DOI for TBE
|
2020-02-17 11:34:19 +01:00 |
|
methylenecyclopropene_TBE(FC)_aug-cc-pVTZ.dat
|
Add DOI for TBE
|
2020-02-17 11:34:19 +01:00 |
|
nitrosomethane_ADC(2)_aug-cc-pVTZ.dat
|
Fix excitation for nitrosomethane
|
2020-01-29 17:20:34 +01:00 |
|
nitrosomethane_ADC(3)_aug-cc-pVTZ.dat
|
Fix excitation for nitrosomethane
|
2020-01-29 17:20:34 +01:00 |
|
nitrosomethane_CC2_aug-cc-pVTZ.dat
|
Fix excitation for nitrosomethane
|
2020-01-29 17:20:34 +01:00 |
|
nitrosomethane_CC3_aug-cc-pVDZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
nitrosomethane_CC3_aug-cc-pVTZ.dat
|
Fix excitation for nitrosomethane
|
2020-01-29 17:20:34 +01:00 |
|
nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat
|
Fix excitation for nitrosomethane
|
2020-01-29 17:20:34 +01:00 |
|
nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat
|
Fix excitation for nitrosomethane
|
2020-01-29 17:20:34 +01:00 |
|
nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat
|
Fix excitation for nitrosomethane
|
2020-01-29 17:20:34 +01:00 |
|
nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat
|
Fix excitation for nitrosomethane
|
2020-01-29 17:20:34 +01:00 |
|
nitrosomethane_CCSD_aug-cc-pVTZ.dat
|
Fix excitation for nitrosomethane
|
2020-01-29 17:20:34 +01:00 |
|
nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix filenames for CCSDR(3)
|
2020-02-03 17:43:00 +01:00 |
|
nitrosomethane_CCSDT_aug-cc-pVDZ.dat
|
Fix excitation for nitrosomethane
|
2020-01-29 17:20:34 +01:00 |
|
nitrosomethane_CCSDT_aug-cc-pVTZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat
|
Fix excitation for nitrosomethane
|
2020-01-29 17:20:34 +01:00 |
|
nitrosomethane_CIS(D-infty)_aug-cc-pVTZ.dat
|
Fix excitation for nitrosomethane
|
2020-01-29 17:20:34 +01:00 |
|
nitrosomethane_CIS(D)_aug-cc-pVTZ.dat
|
Fix excitation for nitrosomethane
|
2020-01-29 17:20:34 +01:00 |
|
nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat
|
Add geometry and DOI
|
2020-02-15 17:43:30 +01:00 |
|
nitrosomethane_exFCI_aug-cc-pVDZ.dat
|
Fix excitation for nitrosomethane
|
2020-01-29 17:20:34 +01:00 |
|
nitrosomethane_exFCI_aug-cc-pVTZ.dat
|
Fix excitation for nitrosomethane
|
2020-01-29 17:20:34 +01:00 |
|
nitrosomethane_exp.dat
|
Fix experimental typo
|
2020-02-10 12:01:31 +01:00 |
|
nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix filenames for STEOM-CCSD
|
2020-02-03 17:44:40 +01:00 |
|
nitrosomethane_TBE_CBS.dat
|
Fix CBS filenames
|
2020-02-03 17:41:37 +01:00 |
|
nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat
|
Fix TBE
|
2020-02-17 11:31:07 +01:00 |
|
propynal_CC3_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
propynal_CC3_aug-cc-pVDZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
propynal_CC3_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
propynal_CCSDT_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
propynal_CCSDT_aug-cc-pVDZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
propynal_CCSDT_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
propynal_exp.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
propynal_FCI_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
propynal_NEVPT2_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
propynal_TBE_CBS.dat
|
Add DOI for TBE
|
2020-02-17 11:34:19 +01:00 |
|
propynal_TBE(FC)_aug-cc-pVTZ.dat
|
Add DOI for TBE
|
2020-02-17 11:34:19 +01:00 |
|
pyrazine_CC3_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
pyrazine_CC3_aug-cc-pVDZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
pyrazine_CC3_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
pyrazine_CCSDT_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
pyrazine_CCSDT_aug-cc-pVDZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
pyrazine_CCSDT_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
pyrazine_exp.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
pyrazine_NEVPT2_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
pyrazine_TBE_CBS.dat
|
Add DOI for TBE
|
2020-02-17 11:34:19 +01:00 |
|
pyrazine_TBE(FC)_aug-cc-pVTZ.dat
|
Add DOI for TBE
|
2020-02-17 11:34:19 +01:00 |
|
pyridazine_CC3_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
pyridazine_CC3_aug-cc-pVDZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
pyridazine_CC3_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
pyridazine_CCSDT_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
pyridazine_CCSDT_aug-cc-pVDZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
pyridazine_exp.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
pyridazine_NEVPT2_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
pyridazine_TBE_CBS.dat
|
Add DOI for TBE
|
2020-02-17 11:34:19 +01:00 |
|
pyridazine_TBE(FC)_aug-cc-pVTZ.dat
|
Add DOI for TBE
|
2020-02-17 11:34:19 +01:00 |
|
pyridine_CC3_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
pyridine_CC3_aug-cc-pVDZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
pyridine_CC3_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
pyridine_CCSDT_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
pyridine_CCSDT_aug-cc-pVDZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
pyridine_exp.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
pyridine_NEVPT2_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
pyridine_TBE_CBS.dat
|
Add DOI for TBE
|
2020-02-17 11:34:19 +01:00 |
|
pyridine_TBE(FC)_aug-cc-pVTZ.dat
|
Add DOI for TBE
|
2020-02-17 11:34:19 +01:00 |
|
pyrimidine_CC3_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
pyrimidine_CC3_aug-cc-pVDZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
pyrimidine_CC3_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
pyrimidine_CCSDT_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
pyrimidine_CCSDT_aug-cc-pVDZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
pyrimidine_exp.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
pyrimidine_NEVPT2_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
pyrimidine_TBE_CBS.dat
|
Add DOI for TBE
|
2020-02-17 11:34:19 +01:00 |
|
pyrimidine_TBE(FC)_aug-cc-pVTZ.dat
|
Add DOI for TBE
|
2020-02-17 11:34:19 +01:00 |
|
pyrrole_CC3_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
pyrrole_CC3_aug-cc-pVDZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
pyrrole_CC3_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
pyrrole_CCSDT_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
pyrrole_CCSDT_aug-cc-pVDZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
pyrrole_CCSDT_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
pyrrole_exp.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
pyrrole_NEVPT2_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
pyrrole_TBE_CBS.dat
|
Add DOI for TBE
|
2020-02-17 11:34:19 +01:00 |
|
pyrrole_TBE(FC)_aug-cc-pVTZ.dat
|
Add DOI for TBE
|
2020-02-17 11:34:19 +01:00 |
|
streptocyanine_ADC(2)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
streptocyanine_ADC(3)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
streptocyanine_CC2_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
streptocyanine_CC3_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
streptocyanine_CCSD_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
streptocyanine_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix filenames for CCSDR(3)
|
2020-02-03 17:43:00 +01:00 |
|
streptocyanine_CCSDT_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
streptocyanine_CCSDT-3_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
streptocyanine_CIS(D-infty)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
streptocyanine_CIS(D)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
streptocyanine_CIS(D∞)_aug-cc-pVTZ.dat
|
Add geometry and DOI
|
2020-02-15 17:43:30 +01:00 |
|
streptocyanine_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix filenames for STEOM-CCSD
|
2020-02-03 17:44:40 +01:00 |
|
streptocyanine_TBE(FC)_aug-cc-pVTZ.dat
|
Add geometry and DOI
|
2020-02-15 17:43:30 +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
|
Add missing informations
|
2020-02-17 10:12:42 +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
|
Add missing informations
|
2020-02-17 10:12:42 +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_TBE_CBS.dat
|
Fix CBS filenames
|
2020-02-03 17:41:37 +01:00 |
|
streptocyanine-c1_TBE(FC)_aug-cc-pVTZ.dat
|
Fix TBE
|
2020-02-17 11:31:07 +01:00 |
|
tetrazine_CC3_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
tetrazine_CC3_aug-cc-pVDZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
tetrazine_CC3_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
tetrazine_CCSDT_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
tetrazine_CCSDT_aug-cc-pVDZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
tetrazine_CCSDT_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
tetrazine_exp.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
tetrazine_NEVPT2_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
tetrazine_TBE_CBS.dat
|
Add DOI for TBE
|
2020-02-17 11:34:19 +01:00 |
|
tetrazine_TBE(FC)_aug-cc-pVTZ.dat
|
Add DOI for TBE
|
2020-02-17 11:34:19 +01:00 |
|
thioacetone_TBE_CBS.dat
|
Add DOI for TBE
|
2020-02-17 11:34:19 +01:00 |
|
thioacetone_TBE(FC)_aug-cc-pVTZ.dat
|
Add DOI for TBE
|
2020-02-17 11:34:19 +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_aug-cc-pVDZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
thioformaldehyde_CC3_aug-cc-pVTZ.dat
|
Fix transition for thioformaldehyde
|
2020-01-29 17:20:34 +01:00 |
|
thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat
|
Fix transition for thioformaldehyde
|
2020-01-29 17:20:34 +01:00 |
|
thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat
|
Fix transition for thioformaldehyde
|
2020-01-29 17:20:34 +01:00 |
|
thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat
|
Fix transition for thioformaldehyde
|
2020-01-29 17:20:34 +01:00 |
|
thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat
|
Fix transition for thioformaldehyde
|
2020-01-29 17:20:34 +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_aug-cc-pVDZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
thioformaldehyde_CCSDT_aug-cc-pVTZ.dat
|
Fix transition for thioformaldehyde
|
2020-01-29 17:20:34 +01:00 |
|
thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +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-infty)_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
|
Add geometry and DOI
|
2020-02-15 17:43:30 +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
|
Fix experimental typo
|
2020-02-10 12:01:31 +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 TBE
|
2020-02-17 11:31:07 +01:00 |
|
thiophene_CC3_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
thiophene_CC3_aug-cc-pVDZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
thiophene_CC3_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
thiophene_CCSDT_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
thiophene_CCSDT_aug-cc-pVDZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
thiophene_CCSDT_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
thiophene_exp.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
thiophene_NEVPT2_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
thiophene_TBE_CBS.dat
|
Add DOI for TBE
|
2020-02-17 11:34:19 +01:00 |
|
thiophene_TBE(FC)_aug-cc-pVTZ.dat
|
Add DOI for TBE
|
2020-02-17 11:34:19 +01:00 |
|
thiopropynal_CC3_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
thiopropynal_CC3_aug-cc-pVDZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
thiopropynal_CC3_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
thiopropynal_CCSDT_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
thiopropynal_CCSDT_aug-cc-pVDZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
thiopropynal_CCSDT_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
thiopropynal_exp.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
thiopropynal_FCI_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
thiopropynal_NEVPT2_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
thiopropynal_TBE_CBS.dat
|
Add DOI for TBE
|
2020-02-17 11:34:19 +01:00 |
|
thiopropynal_TBE(FC)_aug-cc-pVTZ.dat
|
Add DOI for TBE
|
2020-02-17 11:34:19 +01:00 |
|
triazine_CC3_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
triazine_CC3_aug-cc-pVDZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
triazine_CC3_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
triazine_CCSDT_6-31+G(d).dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
triazine_CCSDT_aug-cc-pVDZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
triazine_CCSDT_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
triazine_exp.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
triazine_NEVPT2_aug-cc-pVTZ.dat
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
water_ADC(2)_aug-cc-pVTZ.dat
|
Add missing data due to subtablesindex bug
|
2020-02-16 17:57:44 +01:00 |
|
water_ADC(3)_aug-cc-pVTZ.dat
|
Add missing data due to subtablesindex bug
|
2020-02-16 17:57:44 +01:00 |
|
water_CC2_aug-cc-pVTZ.dat
|
Add missing data due to subtablesindex bug
|
2020-02-16 17:57:44 +01:00 |
|
water_CC3_aug-cc-pVDZ.dat
|
Fix transition for water
|
2020-01-29 17:20:34 +01:00 |
|
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
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
water_CC3(FC)_aug-cc-pVDZ.dat
|
Fix transition for water
|
2020-01-29 17:20:34 +01:00 |
|
water_CC3(FC)_aug-cc-pVQZ.dat
|
Fix transition for water
|
2020-01-29 17:20:34 +01:00 |
|
water_CC3(FC)_aug-cc-pVTZ.dat
|
Fix transition for water
|
2020-01-29 17:20:34 +01:00 |
|
water_CC3(FC)_d-aug-cc-pVQZ.dat
|
Fix transition for water
|
2020-01-29 17:20:34 +01:00 |
|
water_CC3(FC)_d-aug-cc-pVTZ.dat
|
Fix transition for water
|
2020-01-29 17:20:34 +01:00 |
|
water_CC3(FC)_t-aug-cc-pVQZ.dat
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Fix transition for water
|
2020-01-29 17:20:34 +01:00 |
|
water_CC3(Full)_aug-cc-pV5Z.dat
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Fix transition for water
|
2020-01-29 17:20:34 +01:00 |
|
water_CC3(Full)_aug-cc-pVQZ.dat
|
Fix transition for water
|
2020-01-29 17:20:34 +01:00 |
|
water_CC3(Full)_d-aug-cc-pV5Z.dat
|
Fix transition for water
|
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
|
Add missing data due to subtablesindex bug
|
2020-02-16 17:57:44 +01:00 |
|
water_CCSDR(3)_aug-cc-pVTZ.dat
|
Add missing data due to subtablesindex bug
|
2020-02-16 17:57:44 +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
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
water_CCSDT-3_aug-cc-pVTZ.dat
|
Add missing data due to subtablesindex bug
|
2020-02-16 17:57:44 +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
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +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
|
Add missing data due to subtablesindex bug
|
2020-02-16 17:57:44 +01:00 |
|
water_CIS(D∞)_aug-cc-pVTZ.dat
|
Add missing data due to subtablesindex bug
|
2020-02-16 17:57:44 +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
|
Fix experimental typo
|
2020-02-10 12:01:31 +01:00 |
|
water_STEOM-CCSD_aug-cc-pVTZ.dat
|
Add missing data due to subtablesindex bug
|
2020-02-16 17:57:44 +01:00 |
|
water_TBE_CBS.dat
|
Add missing informations
|
2020-02-17 10:12:42 +01:00 |
|
water_TBE(FC)_aug-cc-pVTZ.dat
|
Add missing data due to subtablesindex bug
|
2020-02-16 17:57:44 +01:00 |
