mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-23 21:03:54 +01:00
Replace CC3(FC) by CC3
This commit is contained in:
parent
2d91d4d32d
commit
b50c16e001
@ -1,7 +1,7 @@
|
||||
# Molecule : Acetaldehyde
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVDZ
|
||||
# method : CC3,aug-cc-pVDZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Acetaldehyde
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVQZ
|
||||
# method : CC3,aug-cc-pVQZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Acetaldehyde
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVTZ
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Acetylene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVDZ
|
||||
# method : CC3,aug-cc-pVDZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Acetylene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVQZ
|
||||
# method : CC3,aug-cc-pVQZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Acetylene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVTZ
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Acetylene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),d-aug-cc-pVQZ
|
||||
# method : CC3,d-aug-cc-pVQZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Ammonia
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVDZ
|
||||
# method : CC3,aug-cc-pVDZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Ammonia
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVQZ
|
||||
# method : CC3,aug-cc-pVQZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Ammonia
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVTZ
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Ammonia
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),d-aug-cc-pVQZ
|
||||
# method : CC3,d-aug-cc-pVQZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Ammonia
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),d-aug-cc-pVTZ
|
||||
# method : CC3,d-aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Ammonia
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),t-aug-cc-pVQZ
|
||||
# method : CC3,t-aug-cc-pVQZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Carbon monoxide
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVDZ
|
||||
# method : CC3,aug-cc-pVDZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Carbon monoxide
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVQZ
|
||||
# method : CC3,aug-cc-pVQZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Carbon monoxide
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVTZ
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Carbon monoxide
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),d-aug-cc-pVQZ
|
||||
# method : CC3,d-aug-cc-pVQZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Carbon monoxide
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),t-aug-cc-pVQZ
|
||||
# method : CC3,t-aug-cc-pVQZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Cyclopropene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVDZ
|
||||
# method : CC3,aug-cc-pVDZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Cyclopropene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVQZ
|
||||
# method : CC3,aug-cc-pVQZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Cyclopropene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVTZ
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Diazomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVDZ
|
||||
# method : CC3,aug-cc-pVDZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Diazomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVQZ
|
||||
# method : CC3,aug-cc-pVQZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Diazomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVTZ
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Dinitrogen
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVDZ
|
||||
# method : CC3,aug-cc-pVDZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Dinitrogen
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVQZ
|
||||
# method : CC3,aug-cc-pVQZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Dinitrogen
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVTZ
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Dinitrogen
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),d-aug-cc-pVQZ
|
||||
# method : CC3,d-aug-cc-pVQZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Dinitrogen
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),t-aug-cc-pVQZ
|
||||
# method : CC3,t-aug-cc-pVQZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Ethylene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVDZ
|
||||
# method : CC3,aug-cc-pVDZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Ethylene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVQZ
|
||||
# method : CC3,aug-cc-pVQZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Ethylene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVTZ
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Ethylene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),d-aug-cc-pVQZ
|
||||
# method : CC3,d-aug-cc-pVQZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Formaldehyde
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVDZ
|
||||
# method : CC3,aug-cc-pVDZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Formaldehyde
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVQZ
|
||||
# method : CC3,aug-cc-pVQZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Formaldehyde
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVTZ
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Formaldehyde
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),d-aug-cc-pVQZ
|
||||
# method : CC3,d-aug-cc-pVQZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Formamide
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVDZ
|
||||
# method : CC3,aug-cc-pVDZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Formamide
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVQZ
|
||||
# method : CC3,aug-cc-pVQZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Formamide
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVTZ
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Hydrogen chloride
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVDZ
|
||||
# method : CC3,aug-cc-pVDZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Hydrogen chloride
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVQZ
|
||||
# method : CC3,aug-cc-pVQZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Hydrogen chloride
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVTZ
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Hydrogen chloride
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),d-aug-cc-pVQZ
|
||||
# method : CC3,d-aug-cc-pVQZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Hydrogen chloride
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),d-aug-cc-pVTZ
|
||||
# method : CC3,d-aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Hydrogen chloride
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),t-aug-cc-pVQZ
|
||||
# method : CC3,t-aug-cc-pVQZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Hydrogen sulfide
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVDZ
|
||||
# method : CC3,aug-cc-pVDZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Hydrogen sulfide
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVQZ
|
||||
# method : CC3,aug-cc-pVQZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Hydrogen sulfide
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVTZ
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Hydrogen sulfide
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),d-aug-cc-pVQZ
|
||||
# method : CC3,d-aug-cc-pVQZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Hydrogen sulfide
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),d-aug-cc-pVTZ
|
||||
# method : CC3,d-aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Hydrogen sulfide
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),t-aug-cc-pVQZ
|
||||
# method : CC3,t-aug-cc-pVQZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Ketene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVDZ
|
||||
# method : CC3,aug-cc-pVDZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Ketene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVQZ
|
||||
# method : CC3,aug-cc-pVQZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Ketene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVTZ
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Methanimine
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVDZ
|
||||
# method : CC3,aug-cc-pVDZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Methanimine
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVQZ
|
||||
# method : CC3,aug-cc-pVQZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Methanimine
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVTZ
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Methanimine
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),d-aug-cc-pVQZ
|
||||
# method : CC3,d-aug-cc-pVQZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Nitrosomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVDZ
|
||||
# method : CC3,aug-cc-pVDZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Nitrosomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVQZ
|
||||
# method : CC3,aug-cc-pVQZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Nitrosomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVTZ
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Thioformaldehyde
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVDZ
|
||||
# method : CC3,aug-cc-pVDZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Thioformaldehyde
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVQZ
|
||||
# method : CC3,aug-cc-pVQZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Thioformaldehyde
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVTZ
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Thioformaldehyde
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),d-aug-cc-pVQZ
|
||||
# method : CC3,d-aug-cc-pVQZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Water
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVDZ
|
||||
# method : CC3,aug-cc-pVDZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Water
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVQZ
|
||||
# method : CC3,aug-cc-pVQZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Water
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVTZ
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Water
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),d-aug-cc-pVQZ
|
||||
# method : CC3,d-aug-cc-pVQZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Water
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),d-aug-cc-pVTZ
|
||||
# method : CC3,d-aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Water
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),t-aug-cc-pVQZ
|
||||
# method : CC3,t-aug-cc-pVQZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Acetylene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVDZ
|
||||
# method : CC3,aug-cc-pVDZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Acetylene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVQZ
|
||||
# method : CC3,aug-cc-pVQZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Acetylene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVTZ
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Acetylene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),d-aug-cc-pVQZ
|
||||
# method : CC3,d-aug-cc-pVQZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Diazomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVDZ
|
||||
# method : CC3,aug-cc-pVDZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Diazomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVQZ
|
||||
# method : CC3,aug-cc-pVQZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Diazomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVTZ
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Formaldehyde
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVDZ
|
||||
# method : CC3,aug-cc-pVDZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Formaldehyde
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVQZ
|
||||
# method : CC3,aug-cc-pVQZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Formaldehyde
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVTZ
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Formaldehyde
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),d-aug-cc-pVQZ
|
||||
# method : CC3,d-aug-cc-pVQZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Ketene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVDZ
|
||||
# method : CC3,aug-cc-pVDZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Ketene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVQZ
|
||||
# method : CC3,aug-cc-pVQZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Ketene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVTZ
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Nitrosomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVDZ
|
||||
# method : CC3,aug-cc-pVDZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Nitrosomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVQZ
|
||||
# method : CC3,aug-cc-pVQZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Nitrosomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVTZ
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Thioformaldehyde
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVDZ
|
||||
# method : CC3,aug-cc-pVDZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Thioformaldehyde
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVQZ
|
||||
# method : CC3,aug-cc-pVQZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Thioformaldehyde
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),aug-cc-pVTZ
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Thioformaldehyde
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3(FC),d-aug-cc-pVQZ
|
||||
# method : CC3,d-aug-cc-pVQZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user