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Fix QUEST#6 experimental

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This commit is contained in:
Mickaël Véril 2021-12-04 16:19:35 +01:00
parent 9b23fdce66
commit 816e4e6ec1
11 changed files with 11 additions and 11 deletions
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2
static/data/abs/aminobenzonitrile_Exp._Litt..dat → static/data/abs/aminobenzonitrile_exp.dat
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@ -1,7 +1,7 @@
# Molecule : Aminobenzonitrile # Molecule : Aminobenzonitrile
# Comment : # Comment :
# code : # code :
# method : Exp.,Litt. # method : Experimental,CBS
# geom : CC3,cc-pVTZ # geom : CC3,cc-pVTZ
# set : QUEST#6,0 # set : QUEST#6,0

2
static/data/abs/aniline_Exp._Litt..dat → static/data/abs/aniline_exp.dat
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@ -1,7 +1,7 @@
# Molecule : Aniline # Molecule : Aniline
# Comment : # Comment :
# code : # code :
# method : Exp.,Litt. # method : Experimental,CBS
# geom : CC3,cc-pVTZ # geom : CC3,cc-pVTZ
# set : QUEST#6,0 # set : QUEST#6,0

2
static/data/abs/azulene_Exp._Litt..dat → static/data/abs/azulene_exp.dat
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@ -1,7 +1,7 @@
# Molecule : Azulene # Molecule : Azulene
# Comment : # Comment :
# code : # code :
# method : Exp.,Litt. # method : Experimental,CBS
# geom : CC3,cc-pVTZ # geom : CC3,cc-pVTZ
# set : QUEST#6,0 # set : QUEST#6,0

2
static/data/abs/benzothiadiazole_Exp._Litt..dat → static/data/abs/benzothiadiazole_exp..dat
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@ -1,7 +1,7 @@
# Molecule : Benzothiadiazole # Molecule : Benzothiadiazole
# Comment : # Comment :
# code : # code :
# method : Exp.,Litt. # method : Experimental,CBS
# geom : CC3,cc-pVTZ # geom : CC3,cc-pVTZ
# set : QUEST#6,0 # set : QUEST#6,0

2
static/data/abs/dimethylaminobenzonitrile_Exp._Litt..dat → static/data/abs/dimethylaminobenzonitrile_exp.dat
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@ -1,7 +1,7 @@
# Molecule : Dimethylaminobenzonitrile # Molecule : Dimethylaminobenzonitrile
# Comment : # Comment :
# code : # code :
# method : Exp.,Litt. # method : Experimental,CBS
# geom : CCSD(T),cc-pVTZ # geom : CCSD(T),cc-pVTZ
# set : QUEST#6,0 # set : QUEST#6,0

2
static/data/abs/dimethylaniline_Exp._Litt..dat → static/data/abs/dimethylaniline_exp.dat
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@ -1,7 +1,7 @@
# Molecule : Dimethylaniline # Molecule : Dimethylaniline
# Comment : # Comment :
# code : # code :
# method : Exp.,Litt. # method : Experimental,CBS
# geom : CCSD(T),cc-pVTZ # geom : CCSD(T),cc-pVTZ
# set : QUEST#6,0 # set : QUEST#6,0

2
static/data/abs/nitrobenzene_Exp._Litt..dat → static/data/abs/nitrobenzene_exp.dat
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@ -1,7 +1,7 @@
# Molecule : Nitrobenzene # Molecule : Nitrobenzene
# Comment : # Comment :
# code : # code :
# method : Exp.,Litt. # method : Experimental,CBS
# geom : CC3,cc-pVTZ # geom : CC3,cc-pVTZ
# set : QUEST#6,0 # set : QUEST#6,0

2
static/data/abs/nitrodimethylaniline_Exp._Litt..dat → static/data/abs/nitrodimethylaniline_exp.dat
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@ -1,7 +1,7 @@
# Molecule : Nitrodimethylaniline # Molecule : Nitrodimethylaniline
# Comment : # Comment :
# code : # code :
# method : Exp.,Litt. # method : Experimental,CBS
# geom : CCSD(T),cc-pVTZ # geom : CCSD(T),cc-pVTZ
# set : QUEST#6,0 # set : QUEST#6,0

2
static/data/abs/nitropyridine_n-oxide_Exp._Litt..dat → static/data/abs/nitropyridine_n-oxide_exp.dat
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@ -1,7 +1,7 @@
# Molecule : Nitropyridine N-Oxide # Molecule : Nitropyridine N-Oxide
# Comment : # Comment :
# code : # code :
# method : Exp.,Litt. # method : Experimental,CBS
# geom : CC3,cc-pVTZ # geom : CC3,cc-pVTZ
# set : QUEST#6,0 # set : QUEST#6,0

2
static/data/abs/phthalazine_Exp._Litt..dat → static/data/abs/phthalazine_exp.dat
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@ -1,7 +1,7 @@
# Molecule : Phthalazine # Molecule : Phthalazine
# Comment : # Comment :
# code : # code :
# method : Exp.,Litt. # method : Experimental,CBS
# geom : CC3,cc-pVTZ # geom : CC3,cc-pVTZ
# set : QUEST#6,0 # set : QUEST#6,0

2
static/data/abs/quinoxaline_Exp._Litt..dat → static/data/abs/quinoxaline_exp.dat
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@ -1,7 +1,7 @@
# Molecule : Quinoxaline # Molecule : Quinoxaline
# Comment : # Comment :
# code : # code :
# method : Exp.,Litt. # method : Experimental,CBS
# geom : CC3,cc-pVTZ # geom : CC3,cc-pVTZ
# set : QUEST#6,0 # set : QUEST#6,0