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Fix experimental typo
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# Molecule : Acetaldehyde
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# Comment :
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# code :
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# method : expermental
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# method : experimental
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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16
static/data/abs/acetone_exp.dat
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16
static/data/abs/acetone_exp.dat
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# Molecule : Acetone
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# Comment :
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# code :
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# method : experimental
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# geom :
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# DOI : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false
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1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.36 _ _ false
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1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.36 _ _ false
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1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.41 _ _ false
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1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.45 _ _ false
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1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.15 _ _ false
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# Molecule : Acetylene
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# Comment :
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# code :
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# method : expermental
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# method : experimental
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Molecule : Ammonia
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# Comment :
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# code :
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# method : expermental
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# method : experimental
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Molecule : Carbon monoxide
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# Comment :
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# code :
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# method : expermental
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# method : experimental
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Molecule : Cyclopropene
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# Comment :
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# code :
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# method : expermental
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# method : experimental
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Molecule : Diazomethane
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# Comment :
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# code :
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# method : expermental
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# method : experimental
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Molecule : Dinitrogen
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# Comment :
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# code :
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# method : expermental
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# method : experimental
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Molecule : Ethylene
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# Comment :
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# code :
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# method : expermental
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# method : experimental
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Molecule : Formaldehyde
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# Comment :
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# code :
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# method : expermental
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# method : experimental
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Molecule : Formamide
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# Comment :
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# code :
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# method : expermental
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# method : experimental
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Molecule : Hydrogen sulfide
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# Comment :
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# code :
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# method : expermental
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# method : experimental
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Molecule : Ketene
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# Comment :
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# code :
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# method : expermental
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# method : experimental
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Molecule : Nitrosomethane
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# Comment :
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# code :
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# method : expermental
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# method : experimental
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Molecule : Thioformaldehyde
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# Comment :
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# code :
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# method : expermental
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# method : experimental
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Molecule : Water
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# Comment :
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# code :
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# method : expermental
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# method : experimental
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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