mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 13:13:55 +01:00
Fix experimental typo
This commit is contained in:
parent
9ee1565bde
commit
519b237d8d
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Acetaldehyde
|
# Molecule : Acetaldehyde
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : expermental
|
# method : experimental
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
|
16
static/data/abs/acetone_exp.dat
Normal file
16
static/data/abs/acetone_exp.dat
Normal file
@ -0,0 +1,16 @@
|
|||||||
|
# Molecule : Acetone
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : experimental
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.36 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.36 _ _ false
|
||||||
|
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.41 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.45 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.15 _ _ false
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Acetylene
|
# Molecule : Acetylene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : expermental
|
# method : experimental
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Ammonia
|
# Molecule : Ammonia
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : expermental
|
# method : experimental
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Carbon monoxide
|
# Molecule : Carbon monoxide
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : expermental
|
# method : experimental
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Cyclopropene
|
# Molecule : Cyclopropene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : expermental
|
# method : experimental
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Diazomethane
|
# Molecule : Diazomethane
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : expermental
|
# method : experimental
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Dinitrogen
|
# Molecule : Dinitrogen
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : expermental
|
# method : experimental
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Ethylene
|
# Molecule : Ethylene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : expermental
|
# method : experimental
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Formaldehyde
|
# Molecule : Formaldehyde
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : expermental
|
# method : experimental
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Formamide
|
# Molecule : Formamide
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : expermental
|
# method : experimental
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Hydrogen sulfide
|
# Molecule : Hydrogen sulfide
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : expermental
|
# method : experimental
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Ketene
|
# Molecule : Ketene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : expermental
|
# method : experimental
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Nitrosomethane
|
# Molecule : Nitrosomethane
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : expermental
|
# method : experimental
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Thioformaldehyde
|
# Molecule : Thioformaldehyde
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : expermental
|
# method : experimental
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Water
|
# Molecule : Water
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : expermental
|
# method : experimental
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
|
Loading…
Reference in New Issue
Block a user