PTEROSOR/QUESTDB_website
10
0
Fork 0
mirror of https://github.com/LCPQ/QUESTDB_website.git synced 2025-03-16 21:56:59 +01:00
Code Releases Activity
QUESTDB_website/static/data/abs
History
Mickaël Véril cd67226101 Fix experimental
2020-02-17 11:28:58 +01:00
..
acetaldehyde_ADC(2)_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
acetaldehyde_ADC(3)_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
acetaldehyde_CC2_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
acetaldehyde_CC3_aug-cc-pVDZ.dat
Add code
2020-01-29 17:20:34 +01:00
acetaldehyde_CC3_aug-cc-pVTZ.dat
Add code
2020-01-29 17:20:34 +01:00
acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
acetaldehyde_CCSD_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat
Fix filenames for CCSDR(3)
2020-02-03 17:43:00 +01:00
acetaldehyde_CCSDT_aug-cc-pVDZ.dat
Add code
2020-01-29 17:20:34 +01:00
acetaldehyde_CCSDT_aug-cc-pVTZ.dat
Add code
2020-01-29 17:20:34 +01:00
acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
acetaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
acetaldehyde_CIS(D)_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat
Add geometry and DOI
2020-02-15 17:43:30 +01:00
acetaldehyde_exFCI_aug-cc-pVDZ.dat
Add code
2020-01-29 17:20:34 +01:00
acetaldehyde_exFCI_aug-cc-pVTZ.dat
Add code
2020-01-29 17:20:34 +01:00
acetaldehyde_exp.dat
Fix experimental typo
2020-02-10 12:01:31 +01:00
acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat
Fix filenames for STEOM-CCSD
2020-02-03 17:44:40 +01:00
acetaldehyde_TBE_CBS.dat
Fix CBS filenames
2020-02-03 17:41:37 +01:00
acetaldehyde_TBE(FC)_aug-cc-pVTZ .dat
Rename and fix TBE and TBE(FC)
2020-01-29 17:20:34 +01:00
acetaldehyde_TBE(FC)_aug-cc-pVTZ.dat
Add geometry and DOI
2020-02-15 17:43:30 +01:00
acetone_CC3_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
acetone_CC3_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
acetone_CC3_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
acetone_CCSDT_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
acetone_CCSDT_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
acetone_CCSDT_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
acetone_CCSDTQ_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
acetone_Exp.$^c$_Litt..dat
Fix experimental
2020-02-17 11:28:58 +01:00
acetone_FCI_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
acetone_NEVPT2_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
acetone_TBE.dat
Add TBE
2020-02-17 11:28:58 +01:00
acetone_TBE(FC).dat
Add TBE
2020-02-17 11:28:58 +01:00
acetone_Th.$^a$_Litt..dat
Add DOI
2020-02-17 11:28:58 +01:00
acetone_Th.$^b$_Litt..dat
Add DOI
2020-02-17 11:28:58 +01:00
acetylene_ADC(2)_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
acetylene_ADC(3)_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
acetylene_CC2_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
acetylene_CC3_aug-cc-pVDZ.dat
Add code
2020-01-29 17:20:34 +01:00
acetylene_CC3_aug-cc-pVTZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
acetylene_CC3(FC)_aug-cc-pVDZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
acetylene_CC3(FC)_aug-cc-pVQZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
acetylene_CC3(FC)_aug-cc-pVTZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
acetylene_CC3(FC)_d-aug-cc-pVQZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
acetylene_CC3(Full)_aug-cc-pV5Z.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
acetylene_CC3(Full)_aug-cc-pVQZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
acetylene_CC3(Full)_d-aug-cc-pV5Z.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
acetylene_CC3(Full)_d-aug-cc-pVQZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
acetylene_CCSD_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
acetylene_CCSDR(3)_aug-cc-pVTZ.dat
Fix filenames for CCSDR(3)
2020-02-03 17:43:00 +01:00
acetylene_CCSDT_aug-cc-pVDZ.dat
Add code
2020-01-29 17:20:34 +01:00
acetylene_CCSDT_aug-cc-pVTZ.dat
Add code
2020-01-29 17:20:34 +01:00
acetylene_CCSDT-3_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
acetylene_CCSDTQ_aug-cc-pVDZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
acetylene_CCSDTQ_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
acetylene_CIS(D-infty)_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
acetylene_CIS(D)_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
acetylene_CIS(D∞)_aug-cc-pVTZ.dat
Add geometry and DOI
2020-02-15 17:43:30 +01:00
acetylene_exFCI_aug-cc-pVDZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
acetylene_exFCI_aug-cc-pVTZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
acetylene_exp.dat
Fix experimental typo
2020-02-10 12:01:31 +01:00
acetylene_STEOM-CCSD_aug-cc-pVTZ.dat
Fix filenames for STEOM-CCSD
2020-02-03 17:44:40 +01:00
acetylene_TBE_CBS.dat
Fix CBS filenames
2020-02-03 17:41:37 +01:00
acetylene_TBE(FC)_aug-cc-pVTZ.dat
Rename and fix TBE and TBE(FC)
2020-01-29 17:20:34 +01:00
acrolein_CC3_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
acrolein_CC3_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
acrolein_CC3_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
acrolein_CCSDT_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
acrolein_CCSDT_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
acrolein_CCSDT_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
acrolein_Exp.$^c$_Litt..dat
Fix experimental
2020-02-17 11:28:58 +01:00
acrolein_FCI_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
acrolein_NEVPT2_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
acrolein_TBE.dat
Add TBE
2020-02-17 11:28:58 +01:00
acrolein_TBE(FC).dat
Add TBE
2020-02-17 11:28:58 +01:00
acrolein_Th.$^a$_Litt..dat
Add DOI
2020-02-17 11:28:58 +01:00
acrolein_Th.$^b$_Litt..dat
Add DOI
2020-02-17 11:28:58 +01:00
ammonia_ADC(2)_aug-cc-pVTZ.dat
Fix excited state for ammonia
2020-01-29 17:20:34 +01:00
ammonia_ADC(3)_aug-cc-pVTZ.dat
Fix excited state for ammonia
2020-01-29 17:20:34 +01:00
ammonia_CC2_aug-cc-pVTZ.dat
Fix excited state for ammonia
2020-01-29 17:20:34 +01:00
ammonia_CC3_aug-cc-pVDZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
ammonia_CC3_aug-cc-pVQZ.dat
Fix excited state for ammonia
2020-01-29 17:20:34 +01:00
ammonia_CC3_aug-cc-pVTZ.dat
Fix excited state for ammonia
2020-01-29 17:20:34 +01:00
ammonia_CC3(FC)_aug-cc-pVDZ.dat
Fix excited state for ammonia
2020-01-29 17:20:34 +01:00
ammonia_CC3(FC)_aug-cc-pVQZ.dat
Fix excited state for ammonia
2020-01-29 17:20:34 +01:00
ammonia_CC3(FC)_aug-cc-pVTZ.dat
Fix excited state for ammonia
2020-01-29 17:20:34 +01:00
ammonia_CC3(FC)_d-aug-cc-pVQZ.dat
Fix excited state for ammonia
2020-01-29 17:20:34 +01:00
ammonia_CC3(FC)_d-aug-cc-pVTZ.dat
Fix excited state for ammonia
2020-01-29 17:20:34 +01:00
ammonia_CC3(FC)_t-aug-cc-pVQZ.dat
Fix excited state for ammonia
2020-01-29 17:20:34 +01:00
ammonia_CC3(Full)_aug-cc-pV5Z.dat
Fix excited state for ammonia
2020-01-29 17:20:34 +01:00
ammonia_CC3(Full)_aug-cc-pVQZ.dat
Fix excited state for ammonia
2020-01-29 17:20:34 +01:00
ammonia_CC3(Full)_d-aug-cc-pV5Z.dat
Fix excited state for ammonia
2020-01-29 17:20:34 +01:00
ammonia_CC3(Full)_d-aug-cc-pVQZ.dat
Fix excited state for ammonia
2020-01-29 17:20:34 +01:00
ammonia_CC3(Full)_t-aug-cc-pVQZ.dat
Fix excited state for ammonia
2020-01-29 17:20:34 +01:00
ammonia_CCSD_aug-cc-pVTZ.dat
Fix excited state for ammonia
2020-01-29 17:20:34 +01:00
ammonia_CCSDR(3)_aug-cc-pVTZ.dat
Fix filenames for CCSDR(3)
2020-02-03 17:43:00 +01:00
ammonia_CCSDT_aug-cc-pVDZ.dat
Fix excited state for ammonia
2020-01-29 17:20:34 +01:00
ammonia_CCSDT_aug-cc-pVQZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
ammonia_CCSDT_aug-cc-pVTZ.dat
Fix excited state for ammonia
2020-01-29 17:20:34 +01:00
ammonia_CCSDT-3_aug-cc-pVTZ.dat
Fix excited state for ammonia
2020-01-29 17:20:34 +01:00
ammonia_CCSDTQ_aug-cc-pVDZ.dat
Fix excited state for ammonia
2020-01-29 17:20:34 +01:00
ammonia_CCSDTQ_aug-cc-pVTZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
ammonia_CCSDTQP_aug-cc-pVDZ.dat
Fix excited state for ammonia
2020-01-29 17:20:34 +01:00
ammonia_CIS(D-infty)_aug-cc-pVTZ.dat
Fix excited state for ammonia
2020-01-29 17:20:34 +01:00
ammonia_CIS(D)_aug-cc-pVTZ.dat
Fix excited state for ammonia
2020-01-29 17:20:34 +01:00
ammonia_CIS(D∞)_aug-cc-pVTZ.dat
Add geometry and DOI
2020-02-15 17:43:30 +01:00
ammonia_exFCI_aug-cc-pVDZ.dat
Fix excited state for ammonia
2020-01-29 17:20:34 +01:00
ammonia_exFCI_aug-cc-pVQZ.dat
Fix transition for ammonia
2020-01-29 17:20:34 +01:00
ammonia_exFCI_aug-cc-pVTZ.dat
Fix excited state for ammonia
2020-01-29 17:20:34 +01:00
ammonia_exp.dat
Fix experimental typo
2020-02-10 12:01:31 +01:00
ammonia_STEOM-CCSD_aug-cc-pVTZ.dat
Fix filenames for STEOM-CCSD
2020-02-03 17:44:40 +01:00
ammonia_TBE_CBS.dat
Fix CBS filenames
2020-02-03 17:41:37 +01:00
ammonia_TBE(FC)_aug-cc-pVTZ.dat
Fix excited state for ammonia
2020-01-29 17:20:34 +01:00
benzene_CC3_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
benzene_CC3_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
benzene_CC3_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
benzene_CCSDT_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
benzene_CCSDT_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
benzene_CCSDT_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
benzene_Exp.$^e$_Litt..dat
Fix experimental
2020-02-17 11:28:58 +01:00
benzene_Exp.$^f$_Litt..dat
Fix experimental
2020-02-17 11:28:58 +01:00
benzene_NEVPT2_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
benzene_TBE.dat
Add TBE
2020-02-17 11:28:58 +01:00
benzene_TBE(FC).dat
Add TBE
2020-02-17 11:28:58 +01:00
benzene_Th.$^a$_Litt..dat
Add DOI
2020-02-17 11:28:58 +01:00
benzene_Th.$^b$_Litt..dat
Add DOI
2020-02-17 11:28:58 +01:00
benzene_Th.$^c$_Litt..dat
Add DOI
2020-02-17 11:28:58 +01:00
benzene_Th.$^d$_Litt..dat
Add DOI
2020-02-17 11:28:58 +01:00
butadiene_CC3_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
butadiene_CC3_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
butadiene_CC3_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
butadiene_CCSDT_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
butadiene_CCSDT_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
butadiene_CCSDT_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
butadiene_CCSDTQ_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
butadiene_Exp$^e$_Litt..dat
Fix experimental
2020-02-17 11:28:58 +01:00
butadiene_FCI_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
butadiene_NEVPT2_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
butadiene_TBE.dat
Add TBE
2020-02-17 11:28:58 +01:00
butadiene_TBE(FC).dat
Add TBE
2020-02-17 11:28:58 +01:00
butadiene_Th.$^b$_Litt..dat
Add DOI
2020-02-17 11:28:58 +01:00
butadiene_Th.$^d$_Litt..dat
Add DOI
2020-02-17 11:28:58 +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 DOI
2020-02-17 11:28:58 +01:00
cyanoacetylene_CC3_aug-cc-pV5Z.dat
Add DOI
2020-02-17 11:28:58 +01:00
cyanoacetylene_CC3_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
cyanoacetylene_CC3_aug-cc-pVQZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
cyanoacetylene_CC3_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
cyanoacetylene_CCSDT_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
cyanoacetylene_CCSDT_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
cyanoacetylene_CCSDT_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
cyanoacetylene_CCSDTQ_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
cyanoacetylene_Exp.$^b$_Litt..dat
Fix experimental
2020-02-17 11:28:58 +01:00
cyanoacetylene_FCI_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
cyanoacetylene_FCI_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
cyanoacetylene_TBE.dat
Add TBE
2020-02-17 11:28:58 +01:00
cyanoacetylene_TBE(FC).dat
Add TBE
2020-02-17 11:28:58 +01:00
cyanoacetylene_Th.$^a$_Litt..dat
Add DOI
2020-02-17 11:28:58 +01:00
cyanoformaldehyde_CC3_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
cyanoformaldehyde_CC3_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
cyanoformaldehyde_CC3_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
cyanoformaldehyde_CCSDT_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
cyanoformaldehyde_CCSDT_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
cyanoformaldehyde_CCSDT_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
cyanoformaldehyde_Exp$^d$_Litt..dat
Fix experimental
2020-02-17 11:28:58 +01:00
cyanoformaldehyde_FCI_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
cyanoformaldehyde_NEVPT2_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
cyanoformaldehyde_TBE.dat
Add TBE
2020-02-17 11:28:58 +01:00
cyanoformaldehyde_TBE(FC).dat
Add TBE
2020-02-17 11:28:58 +01:00
cyanogen_CC3_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
cyanogen_CC3_aug-cc-pV5Z.dat
Add DOI
2020-02-17 11:28:58 +01:00
cyanogen_CC3_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
cyanogen_CC3_aug-cc-pVQZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
cyanogen_CC3_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
cyanogen_CCSDT_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
cyanogen_CCSDT_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
cyanogen_CCSDT_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
cyanogen_CCSDTQ_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
cyanogen_CCSDTQ_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
cyanogen_Exp.$^d$_Litt..dat
Fix experimental
2020-02-17 11:28:58 +01:00
cyanogen_FCI_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
cyanogen_FCI_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
cyanogen_NEVPT2_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
cyanogen_TBE.dat
Add TBE
2020-02-17 11:28:58 +01:00
cyanogen_TBE(FC).dat
Add TBE
2020-02-17 11:28:58 +01:00
cyclopentadiene_CC3_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
cyclopentadiene_CC3_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
cyclopentadiene_CC3_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
cyclopentadiene_CCSDT_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
cyclopentadiene_CCSDT_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
cyclopentadiene_CCSDT_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
cyclopentadiene_Exp.$^e$_Litt..dat
Fix experimental
2020-02-17 11:28:58 +01:00
cyclopentadiene_Exp.$^f$_Litt..dat
Fix experimental
2020-02-17 11:28:58 +01:00
cyclopentadiene_Exp.$^g$_Litt..dat
Fix experimental
2020-02-17 11:28:58 +01:00
cyclopentadiene_NEVPT2_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
cyclopentadiene_TBE.dat
Add TBE
2020-02-17 11:28:58 +01:00
cyclopentadiene_TBE(FC).dat
Add TBE
2020-02-17 11:28:58 +01:00
cyclopentadiene_Th.$^a$_Litt..dat
Add DOI
2020-02-17 11:28:58 +01:00
cyclopentadiene_Th.$^b$_Litt..dat
Add DOI
2020-02-17 11:28:58 +01:00
cyclopentadiene_Th.$^c$_Litt..dat
Add DOI
2020-02-17 11:28:58 +01:00
cyclopentadiene_Th.$^d$_Litt..dat
Add DOI
2020-02-17 11:28:58 +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 DOI
2020-02-17 11:28:58 +01:00
cyclopropenethione_CC3_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
cyclopropenethione_CC3_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
cyclopropenethione_CCSDT_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
cyclopropenethione_CCSDT_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
cyclopropenethione_CCSDT_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
cyclopropenethione_CCSDTQ_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
cyclopropenethione_FCI_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
cyclopropenethione_NEVPT2_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
cyclopropenethione_TBE.dat
Add TBE
2020-02-17 11:28:58 +01:00
cyclopropenethione_TBE(FC).dat
Add TBE
2020-02-17 11:28:58 +01:00
cyclopropenethione_Th.$^a$_Litt..dat
Add DOI
2020-02-17 11:28:58 +01:00
cyclopropenone_CC3_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
cyclopropenone_CC3_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
cyclopropenone_CC3_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
cyclopropenone_CCSDT_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
cyclopropenone_CCSDT_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
cyclopropenone_CCSDT_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
cyclopropenone_CCSDTQ_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
cyclopropenone_Exp.$^b$_Litt..dat
Fix experimental
2020-02-17 11:28:58 +01:00
cyclopropenone_FCI_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
cyclopropenone_NEVPT2_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
cyclopropenone_TBE.dat
Add TBE
2020-02-17 11:28:58 +01:00
cyclopropenone_TBE(FC).dat
Add TBE
2020-02-17 11:28:58 +01:00
cyclopropenone_Th.$^a$_Litt..dat
Add DOI
2020-02-17 11:28:58 +01:00
diacetylene_CC3_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
diacetylene_CC3_aug-cc-pV5Z.dat
Add DOI
2020-02-17 11:28:58 +01:00
diacetylene_CC3_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
diacetylene_CC3_aug-cc-pVQZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
diacetylene_CC3_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
diacetylene_CCSDT_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
diacetylene_CCSDT_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
diacetylene_CCSDT_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
diacetylene_CCSDTQ_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
diacetylene_CCSDTQ_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
diacetylene_Exp.$^e$_Litt..dat
Fix experimental
2020-02-17 11:28:58 +01:00
diacetylene_FCI_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
diacetylene_FCI_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
diacetylene_NEVPT2_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
diacetylene_TBE.dat
Add TBE
2020-02-17 11:28:58 +01:00
diacetylene_TBE(FC).dat
Add TBE
2020-02-17 11:28:58 +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 DOI
2020-02-17 11:28:58 +01:00
furan_CC3_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
furan_CC3_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
furan_CCSDT_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
furan_CCSDT_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
furan_CCSDT_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
furan_Exp.$^f$_Litt..dat
Fix experimental
2020-02-17 11:28:58 +01:00
furan_Exp.$^g$_Litt..dat
Fix experimental
2020-02-17 11:28:58 +01:00
furan_NEVPT2_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
furan_TBE.dat
Add TBE
2020-02-17 11:28:58 +01:00
furan_TBE(FC).dat
Add TBE
2020-02-17 11:28:58 +01:00
furan_Th.$^a$_Litt..dat
Add DOI
2020-02-17 11:28:58 +01:00
furan_Th.$^b$_Litt..dat
Add DOI
2020-02-17 11:28:58 +01:00
furan_Th.$^c$_Litt..dat
Add DOI
2020-02-17 11:28:58 +01:00
furan_Th.$^d$_Litt..dat
Add DOI
2020-02-17 11:28:58 +01:00
furan_Th.$^e$_Litt..dat
Add DOI
2020-02-17 11:28:58 +01:00
glyoxal_CC3_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
glyoxal_CC3_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
glyoxal_CC3_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
glyoxal_CCSDT_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
glyoxal_CCSDT_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
glyoxal_CCSDT_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
glyoxal_CCSDTQ_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
glyoxal_Exp.$^h$_Litt..dat
Fix experimental
2020-02-17 11:28:58 +01:00
glyoxal_FCI_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
glyoxal_NEVPT2_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
glyoxal_TBE.dat
Add TBE
2020-02-17 11:28:58 +01:00
glyoxal_TBE(FC).dat
Add TBE
2020-02-17 11:28:58 +01:00
glyoxal_Th.$^b$_Litt..dat
Add DOI
2020-02-17 11:28:58 +01:00
glyoxal_Th.$^g$_Litt..dat
Add DOI
2020-02-17 11:28:58 +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
î_TBE.dat
Add TBE
2020-02-17 11:28:58 +01:00
î_TBE(FC).dat
Add TBE
2020-02-17 11:28:58 +01:00
imidazole_CC3_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
imidazole_CC3_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
imidazole_CC3_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
imidazole_CCSDT_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
imidazole_CCSDT_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
imidazole_Exp.$^j$_Litt..dat
Fix experimental
2020-02-17 11:28:58 +01:00
imidazole_NEVPT2_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
imidazole_TBE.dat
Add TBE
2020-02-17 11:28:58 +01:00
imidazole_TBE(FC).dat
Add TBE
2020-02-17 11:28:58 +01:00
imidazole_Th.$^h$_Litt..dat
Add DOI
2020-02-17 11:28:58 +01:00
imidazole_Th.$^i$_Litt..dat
Add DOI
2020-02-17 11:28:58 +01:00
isobutene_CC3_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
isobutene_CC3_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
isobutene_CC3_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
isobutene_CCSDT_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
isobutene_CCSDT_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
isobutene_CCSDT_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
isobutene_Exp.$^f$_Litt..dat
Fix experimental
2020-02-17 11:28:58 +01:00
isobutene_Exp.$^g$_Litt..dat
Fix experimental
2020-02-17 11:28:58 +01:00
isobutene_FCI_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
isobutene_NEVPT2_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
isobutene_TBE.dat
Add TBE
2020-02-17 11:28:58 +01:00
isobutene_TBE(FC).dat
Add TBE
2020-02-17 11:28:58 +01:00
isobutene_Th.$^e$_Litt..dat
Add DOI
2020-02-17 11:28:58 +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
Add geometry and DOI
2020-02-15 17:43:30 +01:00
methanimine_TBE(FC).dat
Rename and fix TBE and TBE(FC)
2020-01-29 17:20:34 +01:00
methylenecyclopropene_CC3_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
methylenecyclopropene_CC3_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
methylenecyclopropene_CC3_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
methylenecyclopropene_CCSDT_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
methylenecyclopropene_CCSDT_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
methylenecyclopropene_CCSDT_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
methylenecyclopropene_CCSDTQ_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
methylenecyclopropene_Exp.$^e$_Litt..dat
Fix experimental
2020-02-17 11:28:58 +01:00
methylenecyclopropene_FCI_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
methylenecyclopropene_NEVPT2_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
methylenecyclopropene_TBE.dat
Add TBE
2020-02-17 11:28:58 +01:00
methylenecyclopropene_TBE(FC).dat
Add TBE
2020-02-17 11:28:58 +01:00
methylenecyclopropene_Th.$^c$_Litt..dat
Add DOI
2020-02-17 11:28:58 +01:00
methylenecyclopropene_Th.$^d$_Litt..dat
Add DOI
2020-02-17 11:28:58 +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
Add geometry and DOI
2020-02-15 17:43:30 +01:00
nitrosomethane_TBE(FC).dat
Fix excitation for nitrosomethane
2020-01-29 17:20:34 +01:00
propynal_CC3_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
propynal_CC3_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
propynal_CC3_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
propynal_CCSDT_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
propynal_CCSDT_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
propynal_CCSDT_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
propynal_Exp$^h$_Litt..dat
Fix experimental
2020-02-17 11:28:58 +01:00
propynal_FCI_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
propynal_NEVPT2_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
propynal_TBE.dat
Add TBE
2020-02-17 11:28:58 +01:00
propynal_TBE(FC).dat
Add TBE
2020-02-17 11:28:58 +01:00
pyrazine_CC3_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
pyrazine_CC3_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
pyrazine_CC3_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
pyrazine_CCSDT_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
pyrazine_CCSDT_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
pyrazine_CCSDT_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
pyrazine_Exp.$^e$_Litt..dat
Fix experimental
2020-02-17 11:28:58 +01:00
pyrazine_Exp.$^f$_Litt..dat
Fix experimental
2020-02-17 11:28:58 +01:00
pyrazine_NEVPT2_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
pyrazine_TBE.dat
Add TBE
2020-02-17 11:28:58 +01:00
pyrazine_TBE(FC).dat
Add TBE
2020-02-17 11:28:58 +01:00
pyrazine_Th.$^a$_Litt..dat
Add DOI
2020-02-17 11:28:58 +01:00
pyrazine_Th.$^b$_Litt..dat
Add DOI
2020-02-17 11:28:58 +01:00
pyrazine_Th.$^c$_Litt..dat
Add DOI
2020-02-17 11:28:58 +01:00
pyrazine_Th.$^d$_Litt..dat
Add DOI
2020-02-17 11:28:58 +01:00
pyridazine_CC3_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
pyridazine_CC3_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
pyridazine_CC3_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
pyridazine_CCSDT_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
pyridazine_CCSDT_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
pyridazine_Exp.$^e$_Litt..dat
Fix experimental
2020-02-17 11:28:58 +01:00
pyridazine_Exp.$^f$_Litt..dat
Fix experimental
2020-02-17 11:28:58 +01:00
pyridazine_NEVPT2_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
pyridazine_TBE.dat
Add TBE
2020-02-17 11:28:58 +01:00
pyridazine_TBE(FC).dat
Add TBE
2020-02-17 11:28:58 +01:00
pyridazine_Th.$^a$_Litt..dat
Add DOI
2020-02-17 11:28:58 +01:00
pyridazine_Th.$^b$_Litt..dat
Add DOI
2020-02-17 11:28:58 +01:00
pyridazine_Th.$^c$_Litt..dat
Add DOI
2020-02-17 11:28:58 +01:00
pyridazine_Th.$^d$_Litt..dat
Add DOI
2020-02-17 11:28:58 +01:00
pyridine_CC3_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
pyridine_CC3_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
pyridine_CC3_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
pyridine_CCSDT_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
pyridine_CCSDT_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
pyridine_Exp.$^h$_Litt..dat
Fix experimental
2020-02-17 11:28:58 +01:00
pyridine_Exp.$^i$_Litt..dat
Fix experimental
2020-02-17 11:28:58 +01:00
pyridine_NEVPT2_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
pyridine_TBE.dat
Add TBE
2020-02-17 11:28:58 +01:00
pyridine_TBE(FC).dat
Add TBE
2020-02-17 11:28:58 +01:00
pyridine_Th.$^b$_Litt..dat
Add DOI
2020-02-17 11:28:58 +01:00
pyridine_Th.$^c$_Litt..dat
Add DOI
2020-02-17 11:28:58 +01:00
pyridine_Th.$^d$_Litt..dat
Add DOI
2020-02-17 11:28:58 +01:00
pyridine_Th.$^g$_Litt..dat
Add DOI
2020-02-17 11:28:58 +01:00
pyrimidine_CC3_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
pyrimidine_CC3_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
pyrimidine_CC3_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
pyrimidine_CCSDT_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
pyrimidine_CCSDT_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
pyrimidine_Exp.$^e$_Litt..dat
Fix experimental
2020-02-17 11:28:58 +01:00
pyrimidine_Exp.$^f$_Litt..dat
Fix experimental
2020-02-17 11:28:58 +01:00
pyrimidine_NEVPT2_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
pyrimidine_TBE.dat
Add TBE
2020-02-17 11:28:58 +01:00
pyrimidine_TBE(FC).dat
Add TBE
2020-02-17 11:28:58 +01:00
pyrimidine_Th.$^a$_Litt..dat
Add DOI
2020-02-17 11:28:58 +01:00
pyrimidine_Th.$^b$_Litt..dat
Add DOI
2020-02-17 11:28:58 +01:00
pyrimidine_Th.$^c$_Litt..dat
Add DOI
2020-02-17 11:28:58 +01:00
pyrimidine_Th.$^d$_Litt..dat
Add DOI
2020-02-17 11:28:58 +01:00
pyrrole_CC3_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
pyrrole_CC3_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
pyrrole_CC3_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
pyrrole_CCSDT_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
pyrrole_CCSDT_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
pyrrole_CCSDT_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
pyrrole_Exp.$^l$_Litt..dat
Fix experimental
2020-02-17 11:28:58 +01:00
pyrrole_NEVPT2_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
pyrrole_TBE.dat
Add TBE
2020-02-17 11:28:58 +01:00
pyrrole_TBE(FC).dat
Add TBE
2020-02-17 11:28:58 +01:00
pyrrole_Th.$^a$_Litt..dat
Add DOI
2020-02-17 11:28:58 +01:00
pyrrole_Th.$^c$_Litt..dat
Add DOI
2020-02-17 11:28:58 +01:00
pyrrole_Th.$^h$_Litt..dat
Add DOI
2020-02-17 11:28:58 +01:00
pyrrole_Th.$^i$_Litt..dat
Add DOI
2020-02-17 11:28:58 +01:00
pyrrole_Th.$^j$_Litt..dat
Add DOI
2020-02-17 11:28:58 +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).dat
Rename and fix TBE and TBE(FC)
2020-01-29 17:20:34 +01:00
tetrazine_CC3_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
tetrazine_CC3_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
tetrazine_CC3_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
tetrazine_CCSDT_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
tetrazine_CCSDT_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
tetrazine_CCSDT_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
tetrazine_Exp.$^l$_Litt..dat
Fix experimental
2020-02-17 11:28:58 +01:00
tetrazine_NEVPT2_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
tetrazine_TBE.dat
Add TBE
2020-02-17 11:28:58 +01:00
tetrazine_TBE(FC).dat
Add TBE
2020-02-17 11:28:58 +01:00
tetrazine_Th.$^g$_Litt..dat
Add DOI
2020-02-17 11:28:58 +01:00
tetrazine_Th.$^h$_Litt..dat
Add DOI
2020-02-17 11:28:58 +01:00
tetrazine_Th.$^i$_Litt..dat
Add DOI
2020-02-17 11:28:58 +01:00
tetrazine_Th.$^j$_Litt..dat
Add DOI
2020-02-17 11:28:58 +01:00
tetrazine_Th.$^k$_Litt..dat
Add DOI
2020-02-17 11:28:58 +01:00
thioacetone_TBE.dat
Add TBE
2020-02-17 11:28:58 +01:00
thioacetone_TBE(FC).dat
Add TBE
2020-02-17 11:28:58 +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
Add geometry and DOI
2020-02-15 17:43:30 +01:00
thioformaldehyde_TBE(FC).dat
Fix transition for thioformaldehyde
2020-01-29 17:20:34 +01:00
thiophene_CC3_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
thiophene_CC3_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
thiophene_CC3_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
thiophene_CCSDT_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
thiophene_CCSDT_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
thiophene_CCSDT_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
thiophene_Exp.$^p$_Litt..dat
Fix experimental
2020-02-17 11:28:58 +01:00
thiophene_Exp.$^q$_Litt..dat
Fix experimental
2020-02-17 11:28:58 +01:00
thiophene_Exp.$^r$_Litt..dat
Fix experimental
2020-02-17 11:28:58 +01:00
thiophene_NEVPT2_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
thiophene_TBE.dat
Add TBE
2020-02-17 11:28:58 +01:00
thiophene_TBE(FC).dat
Add TBE
2020-02-17 11:28:58 +01:00
thiophene_Th.$^l$_Litt..dat
Add DOI
2020-02-17 11:28:58 +01:00
thiophene_Th.$^m$_Litt..dat
Add DOI
2020-02-17 11:28:58 +01:00
thiophene_Th.$^n$_Litt..dat
Add DOI
2020-02-17 11:28:58 +01:00
thiophene_Th.$^o$_Litt..dat
Add DOI
2020-02-17 11:28:58 +01:00
thiopropynal_CC3_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
thiopropynal_CC3_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
thiopropynal_CC3_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
thiopropynal_CCSDT_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
thiopropynal_CCSDT_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
thiopropynal_CCSDT_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
thiopropynal_Exp$^j$_Litt..dat
Fix experimental
2020-02-17 11:28:58 +01:00
thiopropynal_FCI_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
thiopropynal_NEVPT2_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
thiopropynal_TBE.dat
Add TBE
2020-02-17 11:28:58 +01:00
thiopropynal_TBE(FC).dat
Add TBE
2020-02-17 11:28:58 +01:00
triazine_CC3_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
triazine_CC3_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
triazine_CC3_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
triazine_CCSDT_6-31+G(d).dat
Add DOI
2020-02-17 11:28:58 +01:00
triazine_CCSDT_aug-cc-pVDZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
triazine_CCSDT_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
triazine_Exp.$^e$_Litt..dat
Fix experimental
2020-02-17 11:28:58 +01:00
triazine_NEVPT2_aug-cc-pVTZ.dat
Add DOI
2020-02-17 11:28:58 +01:00
triazine_Th.$^b$_Litt..dat
Add DOI
2020-02-17 11:28:58 +01:00
triazine_Th.$^d$_Litt..dat
Add DOI
2020-02-17 11:28:58 +01:00
triazine_Th.$^g$_Litt..dat
Add DOI
2020-02-17 11:28:58 +01:00
triazine_Th.$^h$_Litt..dat
Add DOI
2020-02-17 11:28:58 +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
Fix transition for water
2020-01-29 17:20:34 +01:00
water_CC3(Full)_aug-cc-pV5Z.dat
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