PTEROSOR/QUESTDB_website
10
0
Fork 0
mirror of https://github.com/LCPQ/QUESTDB_website.git synced 2024-12-23 21:03:54 +01:00
Code Releases Activity

Fix FC

Browse Source
This commit is contained in:
Mickaël Véril 2020-03-15 17:49:22 +01:00
parent b726587820
commit 66e47a46ee
93 changed files with 93 additions and 93 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

@ -1,7 +1,7 @@
# Molecule : Acetaldehyde
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVDZ
# method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Acetaldehyde
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVQZ
# method : CC3(FC),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Acetaldehyde
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVTZ
# method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Acetylene
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVDZ
# method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Acetylene
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVQZ
# method : CC3(FC),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Acetylene
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVTZ
# method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Acetylene
# Comment :
# code : Dalton
# method : CC3,d-aug-cc-pVQZ
# method : CC3(FC),d-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Ammonia
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVDZ
# method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Ammonia
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVQZ
# method : CC3(FC),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Ammonia
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVTZ
# method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Ammonia
# Comment :
# code : Dalton
# method : CC3,d-aug-cc-pVQZ
# method : CC3(FC),d-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Ammonia
# Comment :
# code : Dalton
# method : CC3,d-aug-cc-pVTZ
# method : CC3(FC),d-aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Ammonia
# Comment :
# code : Dalton
# method : CC3,t-aug-cc-pVQZ
# method : CC3(FC),t-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Carbon monoxide
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVDZ
# method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Carbon monoxide
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVQZ
# method : CC3(FC),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Carbon monoxide
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVTZ
# method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Carbon monoxide
# Comment :
# code : Dalton
# method : CC3,d-aug-cc-pVQZ
# method : CC3(FC),d-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Carbon monoxide
# Comment :
# code : Dalton
# method : CC3,t-aug-cc-pVQZ
# method : CC3(FC),t-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Cyclopropene
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVDZ
# method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Cyclopropene
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVQZ
# method : CC3(FC),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Cyclopropene
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVTZ
# method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Diazomethane
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVDZ
# method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Diazomethane
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVQZ
# method : CC3(FC),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Diazomethane
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVTZ
# method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Dinitrogen
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVDZ
# method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Dinitrogen
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVQZ
# method : CC3(FC),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Dinitrogen
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVTZ
# method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Dinitrogen
# Comment :
# code : Dalton
# method : CC3,d-aug-cc-pVQZ
# method : CC3(FC),d-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Dinitrogen
# Comment :
# code : Dalton
# method : CC3,t-aug-cc-pVQZ
# method : CC3(FC),t-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Ethylene
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVDZ
# method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Ethylene
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVQZ
# method : CC3(FC),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Ethylene
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVTZ
# method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Ethylene
# Comment :
# code : Dalton
# method : CC3,d-aug-cc-pVQZ
# method : CC3(FC),d-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Formaldehyde
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVDZ
# method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Formaldehyde
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVQZ
# method : CC3(FC),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Formaldehyde
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVTZ
# method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Formaldehyde
# Comment :
# code : Dalton
# method : CC3,d-aug-cc-pVQZ
# method : CC3(FC),d-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Formamide
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVDZ
# method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Formamide
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVQZ
# method : CC3(FC),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Formamide
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVTZ
# method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Hydrogen chloride
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVDZ
# method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Hydrogen chloride
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVQZ
# method : CC3(FC),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Hydrogen chloride
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVTZ
# method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Hydrogen chloride
# Comment :
# code : Dalton
# method : CC3,d-aug-cc-pVQZ
# method : CC3(FC),d-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Hydrogen chloride
# Comment :
# code : Dalton
# method : CC3,d-aug-cc-pVTZ
# method : CC3(FC),d-aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Hydrogen chloride
# Comment :
# code : Dalton
# method : CC3,t-aug-cc-pVQZ
# method : CC3(FC),t-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Hydrogen sulfide
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVDZ
# method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Hydrogen sulfide
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVQZ
# method : CC3(FC),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Hydrogen sulfide
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVTZ
# method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Hydrogen sulfide
# Comment :
# code : Dalton
# method : CC3,d-aug-cc-pVQZ
# method : CC3(FC),d-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Hydrogen sulfide
# Comment :
# code : Dalton
# method : CC3,d-aug-cc-pVTZ
# method : CC3(FC),d-aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Hydrogen sulfide
# Comment :
# code : Dalton
# method : CC3,t-aug-cc-pVQZ
# method : CC3(FC),t-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/ketene_CC3(FC)_aug-cc-pVDZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Ketene
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVDZ
# method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/ketene_CC3(FC)_aug-cc-pVQZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Ketene
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVQZ
# method : CC3(FC),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/ketene_CC3(FC)_aug-cc-pVTZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Ketene
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVTZ
# method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Methanimine
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVDZ
# method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Methanimine
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVQZ
# method : CC3(FC),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Methanimine
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVTZ
# method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Methanimine
# Comment :
# code : Dalton
# method : CC3,d-aug-cc-pVQZ
# method : CC3(FC),d-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Nitrosomethane
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVDZ
# method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Nitrosomethane
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVQZ
# method : CC3(FC),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Nitrosomethane
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVTZ
# method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Thioformaldehyde
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVDZ
# method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Thioformaldehyde
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVQZ
# method : CC3(FC),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Thioformaldehyde
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVTZ
# method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Thioformaldehyde
# Comment :
# code : Dalton
# method : CC3,d-aug-cc-pVQZ
# method : CC3(FC),d-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/water_CC3(FC)_aug-cc-pVDZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Water
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVDZ
# method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/water_CC3(FC)_aug-cc-pVQZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Water
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVQZ
# method : CC3(FC),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/water_CC3(FC)_aug-cc-pVTZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Water
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVTZ
# method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/water_CC3(FC)_d-aug-cc-pVQZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Water
# Comment :
# code : Dalton
# method : CC3,d-aug-cc-pVQZ
# method : CC3(FC),d-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/water_CC3(FC)_d-aug-cc-pVTZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Water
# Comment :
# code : Dalton
# method : CC3,d-aug-cc-pVTZ
# method : CC3(FC),d-aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/water_CC3(FC)_t-aug-cc-pVQZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Water
# Comment :
# code : Dalton
# method : CC3,t-aug-cc-pVQZ
# method : CC3(FC),t-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Acetylene
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVDZ
# method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Acetylene
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVQZ
# method : CC3(FC),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Acetylene
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVTZ
# method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Acetylene
# Comment :
# code : Dalton
# method : CC3,d-aug-cc-pVQZ
# method : CC3(FC),d-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Diazomethane
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVDZ
# method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Diazomethane
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVQZ
# method : CC3(FC),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Diazomethane
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVTZ
# method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Formaldehyde
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVDZ
# method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Formaldehyde
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVQZ
# method : CC3(FC),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Formaldehyde
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVTZ
# method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

@ -1,7 +1,7 @@
# Molecule : Formaldehyde
# Comment :
# code : Dalton
# method : CC3,d-aug-cc-pVQZ
# method : CC3(FC),d-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Ketene
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVDZ
# method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/fluo/ketene_CC3(FC)_aug-cc-pVQZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Ketene
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVQZ
# method : CC3(FC),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Ketene
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVTZ
# method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Nitrosomethane
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVDZ
# method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Nitrosomethane
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVQZ
# method : CC3(FC),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Nitrosomethane
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVTZ
# method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Thioformaldehyde
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVDZ
# method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Thioformaldehyde
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVQZ
# method : CC3(FC),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Thioformaldehyde
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVTZ
# method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/fluo/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Thioformaldehyde
# Comment :
# code : Dalton
# method : CC3,d-aug-cc-pVQZ
# method : CC3(FC),d-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true