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Fix experimental typo

This commit is contained in:
Mickaël Véril 2020-02-10 12:01:14 +01:00
parent 9ee1565bde
commit 519b237d8d
16 changed files with 31 additions and 15 deletions

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@ -1,7 +1,7 @@
# Molecule : Acetaldehyde
# Comment :
# code :
# method : expermental
# method : experimental
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

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# 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

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# Molecule : Acetylene
# Comment :
# code :
# method : expermental
# method : experimental
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

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# Molecule : Ammonia
# Comment :
# code :
# method : expermental
# method : experimental
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

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# Molecule : Carbon monoxide
# Comment :
# code :
# method : expermental
# method : experimental
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

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# Molecule : Cyclopropene
# Comment :
# code :
# method : expermental
# method : experimental
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

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# Molecule : Diazomethane
# Comment :
# code :
# method : expermental
# method : experimental
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

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# Molecule : Dinitrogen
# Comment :
# code :
# method : expermental
# method : experimental
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

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# Molecule : Ethylene
# Comment :
# code :
# method : expermental
# method : experimental
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

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# Molecule : Formaldehyde
# Comment :
# code :
# method : expermental
# method : experimental
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

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# Molecule : Formamide
# Comment :
# code :
# method : expermental
# method : experimental
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

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# Molecule : Hydrogen sulfide
# Comment :
# code :
# method : expermental
# method : experimental
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

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# Molecule : Ketene
# Comment :
# code :
# method : expermental
# method : experimental
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

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# Molecule : Nitrosomethane
# Comment :
# code :
# method : expermental
# method : experimental
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

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# Molecule : Thioformaldehyde
# Comment :
# code :
# method : expermental
# method : experimental
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

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# Molecule : Water
# Comment :
# code :
# method : expermental
# method : experimental
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406