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Fix some files

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Mickaël Véril 2020-02-27 10:23:37 +01:00
parent 75458eca9a
commit a986d9ae72
3 changed files with 2 additions and 16 deletions
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14
static/data/abs/nitrosomethane_CIS(D-infty)_aug-cc-pVTZ.dat
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# Molecule : Nitrosomethane
# Comment :
# code : MRCC
# method : CIS(D∞),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# 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) 1.88 _ _ false
1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 5.86 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.03 _ _ false
1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false

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static/data/abs/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : Nitrosomethane # Molecule : Nitrosomethane
# Comment : # Comment :
# code : # code : MRCC
# method : CIS(D∞),aug-cc-pVTZ # method : CIS(D∞),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

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static/data/abs/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat
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@ -9,7 +9,7 @@
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is 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 _ _ false 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false
1 1 A_1 1 1 A^\prime (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)4.72 _ _ false 1 1 A_1 1 1 A^\prime (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)4.72 _ _ true
1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.40 _ _ false 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.40 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.16 _ _ false 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.16 _ _ false
1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 _ _ false 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 _ _ false