PTEROSOR/QUESTDB_website
10
0
Fork 0
mirror of https://github.com/LCPQ/QUESTDB_website.git synced 2025-04-23 00:40:31 +02:00
Code Releases Activity
QUESTDB_website/static/data/fluo
History
Mickaël Véril e86f954830 Add data for cyanoacetylene for QUEST#3
2020-02-17 11:28:57 +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
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
acetylene_CC3_aug-cc-pVTZ.dat
Add code
2020-01-29 17:20:34 +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 in fluo
2020-02-03 17:47:19 +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
Add code
2020-01-29 17:20:34 +01:00
acetylene_exFCI_aug-cc-pVTZ.dat
Add code
2020-01-29 17:20:34 +01:00
acetylene_STEOM-CCSD_aug-cc-pVTZ.dat
Fix filenames in fluo
2020-02-03 17:47:19 +01:00
acetylene_TBE_CBS.dat
Fix filenames in fluo
2020-02-03 17:47:19 +01:00
acetylene_TBE(FC)_aug-cc-pVTZ.dat
Add geometry and DOI
2020-02-15 17:43:30 +01:00
acetylene_TBE(FC).dat
Rename and fix TBE and TBE(FC)
2020-01-29 17:20:34 +01:00
cyanoacetylene_CC3_6-31+G(d).dat
Add data for cyanoacetylene for QUEST#3
2020-02-17 11:28:57 +01:00
cyanoacetylene_CC3_\emph{aug}-cc-pVDZ.dat
Add data for cyanoacetylene for QUEST#3
2020-02-17 11:28:57 +01:00
cyanoacetylene_CC3_\emph{aug}-cc-pVQZ.dat
Add data for cyanoacetylene for QUEST#3
2020-02-17 11:28:57 +01:00
cyanoacetylene_CC3_\emph{aug}-cc-pVTZ.dat
Add data for cyanoacetylene for QUEST#3
2020-02-17 11:28:57 +01:00
cyanoacetylene_CCSDT_6-31+G(d).dat
Add data for cyanoacetylene for QUEST#3
2020-02-17 11:28:57 +01:00
cyanoacetylene_CCSDT_\emph{aug}-cc-pVDZ.dat
Add data for cyanoacetylene for QUEST#3
2020-02-17 11:28:57 +01:00
cyanoacetylene_CCSDT_\emph{aug}-cc-pVTZ.dat
Add data for cyanoacetylene for QUEST#3
2020-02-17 11:28:57 +01:00
cyanoacetylene_CCSDTQ_6-31+G(d).dat
Add data for cyanoacetylene for QUEST#3
2020-02-17 11:28:57 +01:00
cyanoacetylene_CCSDTQ_\emph{aug}-cc-pVDZ.dat
Add data for cyanoacetylene for QUEST#3
2020-02-17 11:28:57 +01:00
cyanoacetylene_FCI_6-31+G(d).dat
Add data for cyanoacetylene for QUEST#3
2020-02-17 11:28:57 +01:00
cyanoacetylene_FCI_\emph{aug}-cc-pVDZ.dat
Add data for cyanoacetylene for QUEST#3
2020-02-17 11:28:57 +01:00
cyanoacetylene_NEVPT2_\emph{aug}-cc-pVTZ.dat
Add data for cyanoacetylene for QUEST#3
2020-02-17 11:28:57 +01:00
diazomethane_ADC(2)_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
diazomethane_ADC(3)_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
diazomethane_CC2_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
diazomethane_CC3_aug-cc-pVDZ.dat
Add code
2020-01-29 17:20:34 +01:00
diazomethane_CC3_aug-cc-pVTZ.dat
Add code
2020-01-29 17:20:34 +01:00
diazomethane_CC3(FC)_aug-cc-pVDZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
diazomethane_CC3(FC)_aug-cc-pVQZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
diazomethane_CC3(FC)_aug-cc-pVTZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
diazomethane_CC3(Full)_aug-cc-pVQZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
diazomethane_CCSD_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
diazomethane_CCSDR(3)_aug-cc-pVTZ.dat
Fix filenames in fluo
2020-02-03 17:47:19 +01:00
diazomethane_CCSDT_aug-cc-pVDZ.dat
Add code
2020-01-29 17:20:34 +01:00
diazomethane_CCSDT_aug-cc-pVTZ.dat
Add code
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 missing code
2020-01-29 17:20:34 +01:00
diazomethane_CIS(D)_aug-cc-pVTZ.dat
Fix missing code
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
Add code
2020-01-29 17:20:34 +01:00
diazomethane_exFCI_aug-cc-pVTZ.dat
Add code
2020-01-29 17:20:34 +01:00
diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat
Fix filenames in fluo
2020-02-03 17:47:19 +01:00
diazomethane_TBE_CBS.dat
Fix filenames in fluo
2020-02-03 17:47:19 +01:00
diazomethane_TBE(FC)_aug-cc-pVTZ.dat
Add geometry and DOI
2020-02-15 17:43:30 +01:00
diazomethane_TBE(FC).dat
Rename and fix TBE and TBE(FC)
2020-01-29 17:20:34 +01:00
formaldehyde_ADC(2)_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
formaldehyde_ADC(3)_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
formaldehyde_CC2_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
formaldehyde_CC3_aug-cc-pVDZ.dat
Add code
2020-01-29 17:20:34 +01:00
formaldehyde_CC3_aug-cc-pVTZ.dat
Add code
2020-01-29 17:20:34 +01:00
formaldehyde_CC3(FC)_aug-cc-pVDZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
formaldehyde_CC3(FC)_aug-cc-pVQZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
formaldehyde_CC3(FC)_aug-cc-pVTZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
formaldehyde_CC3(Full)_aug-cc-pV5Z.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
formaldehyde_CC3(Full)_aug-cc-pVQZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
formaldehyde_CCSD_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat
Fix filenames in fluo
2020-02-03 17:47:19 +01:00
formaldehyde_CCSDT_aug-cc-pVDZ.dat
Add code
2020-01-29 17:20:34 +01:00
formaldehyde_CCSDT_aug-cc-pVTZ.dat
Add code
2020-01-29 17:20:34 +01:00
formaldehyde_CCSDT-3_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
formaldehyde_CCSDTQ_aug-cc-pVDZ.dat
Add code
2020-01-29 17:20:34 +01:00
formaldehyde_CCSDTQ_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
formaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
formaldehyde_CIS(D)_aug-cc-pVTZ.dat
Fix missing code
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
Add code
2020-01-29 17:20:34 +01:00
formaldehyde_exFCI_aug-cc-pVTZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat
Fix filenames in fluo
2020-02-03 17:47:19 +01:00
formaldehyde_TBE_CBS.dat
Fix filenames in fluo
2020-02-03 17:47:19 +01:00
formaldehyde_TBE(FC)_aug-cc-pVTZ.dat
Add geometry and DOI
2020-02-15 17:43:30 +01:00
formaldehyde_TBE(FC).dat
Rename and fix TBE and TBE(FC)
2020-01-29 17:20:34 +01:00
ketene_ADC(2)_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
ketene_ADC(3)_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
ketene_CC2_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
ketene_CC3_aug-cc-pVDZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
ketene_CC3_aug-cc-pVTZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
ketene_CC3(FC)_aug-cc-pVDZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
ketene_CC3(FC)_aug-cc-pVQZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
ketene_CC3(FC)_aug-cc-pVTZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
ketene_CC3(Full)_aug-cc-pVQZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
ketene_CC3(Full)_d-aug-cc-pVQZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
ketene_CCSD_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
ketene_CCSDR(3)_aug-cc-pVTZ.dat
Fix filenames in fluo
2020-02-03 17:47:19 +01:00
ketene_CCSDT_aug-cc-pVDZ.dat
Add code
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 missing code
2020-01-29 17:20:34 +01:00
ketene_CIS(D-infty)_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
ketene_CIS(D)_aug-cc-pVTZ.dat
Fix missing code
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
Add code
2020-01-29 17:20:34 +01:00
ketene_exFCI_aug-cc-pVTZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
ketene_STEOM-CCSD_aug-cc-pVTZ.dat
Fix filenames in fluo
2020-02-03 17:47:19 +01:00
ketene_TBE_CBS.dat
Fix filenames in fluo
2020-02-03 17:47:19 +01:00
ketene_TBE(FC)_aug-cc-pVTZ.dat
Add geometry and DOI
2020-02-15 17:43:30 +01:00
ketene_TBE(FC).dat
Rename and fix TBE and TBE(FC)
2020-01-29 17:20:34 +01:00
nitrosomethane_ADC(2)_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
nitrosomethane_ADC(3)_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
nitrosomethane_CC2_aug-cc-pVTZ.dat
Fix missing code
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
Add code
2020-01-29 17:20:34 +01:00
nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
nitrosomethane_CCSD_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat
Fix filenames in fluo
2020-02-03 17:47:19 +01:00
nitrosomethane_CCSDT_aug-cc-pVDZ.dat
Add code
2020-01-29 17:20:34 +01:00
nitrosomethane_CCSDT_aug-cc-pVTZ.dat
Add code
2020-01-29 17:20:34 +01:00
nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
nitrosomethane_CIS(D-infty)_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
nitrosomethane_CIS(D)_aug-cc-pVTZ.dat
Fix missing code
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 significative figures in datafiles
2020-02-03 13:26:26 +01:00
nitrosomethane_exFCI_aug-cc-pVTZ.dat
Add code
2020-01-29 17:20:34 +01:00
nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat
Fix filenames in fluo
2020-02-03 17:47:19 +01:00
nitrosomethane_TBE_CBS.dat
Fix filenames in fluo
2020-02-03 17:47:19 +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
Rename and fix TBE and TBE(FC)
2020-01-29 17:20:34 +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
Add code
2020-01-29 17:20:34 +01:00
thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat
Add code for new CC3 files
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 in fluo
2020-02-03 17:47:19 +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
Add code
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
Add code
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
Add code
2020-01-29 17:20:34 +01:00
thioformaldehyde_exFCI_aug-cc-pVTZ.dat
Add code
2020-01-29 17:20:34 +01:00
thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat
Fix filenames in fluo
2020-02-03 17:47:19 +01:00
thioformaldehyde_TBE_CBS.dat
Fix filenames in fluo
2020-02-03 17:47:19 +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
Rename and fix TBE and TBE(FC)
2020-01-29 17:20:34 +01:00