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Fix doublon

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Mickaël Véril 2020-02-27 12:43:18 +01:00
parent 85d48a336e
commit e5c5f120e0
2 changed files with 1 additions and 16 deletions
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15
static/data/abs/nitrosomethane_TBE(FC).dat
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# Molecule : Nitrosomethane
# Comment :
# code : MRCC
# method : TBE(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# 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^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.96 93.0 0.0 false
1 1 A_1 1 1 A^\prime (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)4.72 2.5 0.0 true
1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.40 90.8 0.006 false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.16 98.4 _ false
1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 98.9 _ false

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static/data/abs/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat
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# Molecule : Nitrosomethane # Molecule : Nitrosomethane
# Comment : # Comment :
# code : # code : MRCC
# method : TBE(FC),aug-cc-pVTZ # method : TBE(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406 # DOI : 10.1021/acs.jctc.8b00406