PTEROSOR/QUESTDB_website
10
0
Fork 0
mirror of https://github.com/LCPQ/QUESTDB_website.git synced 2024-12-24 13:23:40 +01:00
Code Releases Activity

Add geometry for new files

Browse Source
This commit is contained in:
Mickaël Véril 2020-01-10 16:16:39 +01:00
parent b50c16e001
commit f051f48b42
180 changed files with 180 additions and 180 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3(Full),aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/acetaldehyde_exp.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : expermental
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/acetylene_CC3(FC)_aug-cc-pVDZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/acetylene_CC3(FC)_aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/acetylene_CC3(FC)_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,d-aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/acetylene_CC3(Full)_aug-cc-pV5Z.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3(Full),aug-cc-pV5Z
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/acetylene_CC3(Full)_aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3(Full),aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3(Full),d-aug-cc-pV5Z
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3(Full),d-aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/acetylene_exp.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : expermental
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/ammonia_CC3(FC)_aug-cc-pVDZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/ammonia_CC3(FC)_aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/ammonia_CC3(FC)_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,d-aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,d-aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/ammonia_CC3(FC)_t-aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,t-aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/ammonia_CC3(Full)_aug-cc-pV5Z.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3(Full),aug-cc-pV5Z
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/ammonia_CC3(Full)_aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3(Full),aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/ammonia_CC3(Full)_d-aug-cc-pV5Z.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3(Full),d-aug-cc-pV5Z
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/ammonia_CC3(Full)_d-aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3(Full),d-aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/ammonia_CC3(Full)_t-aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3(Full),t-aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/ammonia_exp.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : expermental
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,d-aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,t-aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3(Full),aug-cc-pV5Z
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3(Full),aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3(Full),d-aug-cc-pV5Z
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3(Full),d-aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3(Full),t-aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/carbon_monoxide_exp.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : expermental
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVDZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyclopropene_CC3(Full)_aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3(Full),aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyclopropene_exp.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : expermental
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/diazomethane_CC3(FC)_aug-cc-pVDZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/diazomethane_CC3(FC)_aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/diazomethane_CC3(FC)_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/diazomethane_CC3(Full)_aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3(Full),aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3(Full),d-aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/diazomethane_exp.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : expermental
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVDZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,d-aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,t-aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3(Full),aug-cc-pV5Z
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3(Full),aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3(Full),d-aug-cc-pV5Z
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3(Full),d-aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3(Full),t-aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/dinitrogen_exp.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : expermental
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/ethylene_CC3(FC)_aug-cc-pVDZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/ethylene_CC3(FC)_aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/ethylene_CC3(FC)_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/ethylene_CC3(FC)_d-aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,d-aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/ethylene_CC3(Full)_aug-cc-pV5Z.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3(Full),aug-cc-pV5Z
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/ethylene_CC3(Full)_aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3(Full),aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/ethylene_CC3(Full)_d-aug-cc-pV5Z.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3(Full),d-aug-cc-pV5Z
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/ethylene_CC3(Full)_d-aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3(Full),d-aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/ethylene_exp.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : expermental
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,d-aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3(Full),aug-cc-pV5Z
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3(Full),aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3(Full),d-aug-cc-pV5Z
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3(Full),d-aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/formaldehyde_exp.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : expermental
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3(Full),aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/formamide_exp.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : expermental
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVDZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,d-aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,d-aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/hydrogen_chloride_CC3(FC)_t-aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,t-aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pV5Z.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3(Full),aug-cc-pV5Z
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3(Full),aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pV5Z.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3(Full),d-aug-cc-pV5Z
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3(Full),d-aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/hydrogen_chloride_CC3(Full)_t-aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3(Full),t-aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVDZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,d-aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,d-aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/hydrogen_sulfide_CC3(FC)_t-aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,t-aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pV5Z.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3(Full),aug-cc-pV5Z
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

Some files were not shown because too many files have changed in this diff Show More