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Fix experimental

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This commit is contained in:
Mickaël Véril 2020-02-10 12:04:44 +01:00
parent b5fac54f04
commit cd67226101
36 changed files with 36 additions and 36 deletions
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2
static/data/abs/acetone_Exp.$^c$_Litt..dat
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# Molecule : Acetone
# Comment :
# code :
# method : Exp.$^c$,Litt.
# method : experimental
# geom :
# DOI : 10.1021/acs.jctc.9b01216

2
static/data/abs/acrolein_Exp.$^c$_Litt..dat
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# Molecule : Acrolein
# Comment :
# code :
# method : Exp.$^c$,Litt.
# method : experimental
# geom :
# DOI : 10.1021/acs.jctc.9b01216

2
static/data/abs/benzene_Exp.$^e$_Litt..dat
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# Molecule : Benzene
# Comment :
# code :
# method : Exp.$^e$,Litt.
# method : experimental
# geom :
# DOI : 10.1021/acs.jctc.9b01216

2
static/data/abs/benzene_Exp.$^f$_Litt..dat
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# Molecule : Benzene
# Comment :
# code :
# method : Exp.$^f$,Litt.
# method : experimental
# geom :
# DOI : 10.1021/acs.jctc.9b01216

2
static/data/abs/butadiene_Exp$^e$_Litt..dat
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# Molecule : Butadiene
# Comment :
# code :
# method : Exp$^e$,Litt.
# method : experimental
# geom :
# DOI : 10.1021/acs.jctc.9b01216

2
static/data/abs/cyanoacetylene_Exp.$^b$_Litt..dat
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# Molecule : Cyanoacetylene
# Comment :
# code :
# method : Exp.$^b$,Litt.
# method : experimental
# geom :
# DOI : 10.1021/acs.jctc.9b01216

2
static/data/abs/cyanoformaldehyde_Exp$^d$_Litt..dat
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# Molecule : Cyanoformaldehyde
# Comment :
# code :
# method : Exp$^d$,Litt.
# method : experimental
# geom :
# DOI : 10.1021/acs.jctc.9b01216

2
static/data/abs/cyanogen_Exp.$^d$_Litt..dat
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# Molecule : Cyanogen
# Comment :
# code :
# method : Exp.$^d$,Litt.
# method : experimental
# geom :
# DOI : 10.1021/acs.jctc.9b01216

2
static/data/abs/cyclopentadiene_Exp.$^e$_Litt..dat
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# Molecule : Cyclopentadiene
# Comment :
# code :
# method : Exp.$^e$,Litt.
# method : experimental
# geom :
# DOI : 10.1021/acs.jctc.9b01216

2
static/data/abs/cyclopentadiene_Exp.$^f$_Litt..dat
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# Molecule : Cyclopentadiene
# Comment :
# code :
# method : Exp.$^f$,Litt.
# method : experimental
# geom :
# DOI : 10.1021/acs.jctc.9b01216

2
static/data/abs/cyclopentadiene_Exp.$^g$_Litt..dat
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# Molecule : Cyclopentadiene
# Comment :
# code :
# method : Exp.$^g$,Litt.
# method : experimental
# geom :
# DOI : 10.1021/acs.jctc.9b01216

2
static/data/abs/cyclopropenone_Exp.$^b$_Litt..dat
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# Molecule : Cyclopropenone
# Comment :
# code :
# method : Exp.$^b$,Litt.
# method : experimental
# geom :
# DOI : 10.1021/acs.jctc.9b01216

2
static/data/abs/diacetylene_Exp.$^e$_Litt..dat
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# Molecule : Diacetylene
# Comment :
# code :
# method : Exp.$^e$,Litt.
# method : experimental
# geom :
# DOI : 10.1021/acs.jctc.9b01216

2
static/data/abs/furan_Exp.$^f$_Litt..dat
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# Molecule : Furan
# Comment :
# code :
# method : Exp.$^f$,Litt.
# method : experimental
# geom :
# DOI : 10.1021/acs.jctc.9b01216

2
static/data/abs/furan_Exp.$^g$_Litt..dat
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# Molecule : Furan
# Comment :
# code :
# method : Exp.$^g$,Litt.
# method : experimental
# geom :
# DOI : 10.1021/acs.jctc.9b01216

2
static/data/abs/glyoxal_Exp.$^h$_Litt..dat
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# Molecule : Glyoxal
# Comment :
# code :
# method : Exp.$^h$,Litt.
# method : experimental
# geom :
# DOI : 10.1021/acs.jctc.9b01216

2
static/data/abs/imidazole_Exp.$^j$_Litt..dat
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# Molecule : Imidazole
# Comment :
# code :
# method : Exp.$^j$,Litt.
# method : experimental
# geom :
# DOI : 10.1021/acs.jctc.9b01216

2
static/data/abs/isobutene_Exp.$^f$_Litt..dat
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# Molecule : Isobutene
# Comment :
# code :
# method : Exp.$^f$,Litt.
# method : experimental
# geom :
# DOI : 10.1021/acs.jctc.9b01216

2
static/data/abs/isobutene_Exp.$^g$_Litt..dat
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@ -1,7 +1,7 @@
# Molecule : Isobutene
# Comment :
# code :
# method : Exp.$^g$,Litt.
# method : experimental
# geom :
# DOI : 10.1021/acs.jctc.9b01216

2
static/data/abs/methylenecyclopropene_Exp.$^e$_Litt..dat
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# Molecule : Methylenecyclopropene
# Comment :
# code :
# method : Exp.$^e$,Litt.
# method : experimental
# geom :
# DOI : 10.1021/acs.jctc.9b01216

2
static/data/abs/propynal_Exp$^h$_Litt..dat
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# Molecule : Propynal
# Comment :
# code :
# method : Exp$^h$,Litt.
# method : experimental
# geom :
# DOI : 10.1021/acs.jctc.9b01216

2
static/data/abs/pyrazine_Exp.$^e$_Litt..dat
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# Molecule : Pyrazine
# Comment :
# code :
# method : Exp.$^e$,Litt.
# method : experimental
# geom :
# DOI : 10.1021/acs.jctc.9b01216

2
static/data/abs/pyrazine_Exp.$^f$_Litt..dat
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# Molecule : Pyrazine
# Comment :
# code :
# method : Exp.$^f$,Litt.
# method : experimental
# geom :
# DOI : 10.1021/acs.jctc.9b01216

2
static/data/abs/pyridazine_Exp.$^e$_Litt..dat
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# Molecule : Pyridazine
# Comment :
# code :
# method : Exp.$^e$,Litt.
# method : experimental
# geom :
# DOI : 10.1021/acs.jctc.9b01216

2
static/data/abs/pyridazine_Exp.$^f$_Litt..dat
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# Molecule : Pyridazine
# Comment :
# code :
# method : Exp.$^f$,Litt.
# method : experimental
# geom :
# DOI : 10.1021/acs.jctc.9b01216

2
static/data/abs/pyridine_Exp.$^h$_Litt..dat
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# Molecule : Pyridine
# Comment :
# code :
# method : Exp.$^h$,Litt.
# method : experimental
# geom :
# DOI : 10.1021/acs.jctc.9b01216

2
static/data/abs/pyridine_Exp.$^i$_Litt..dat
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# Molecule : Pyridine
# Comment :
# code :
# method : Exp.$^i$,Litt.
# method : experimental
# geom :
# DOI : 10.1021/acs.jctc.9b01216

2
static/data/abs/pyrimidine_Exp.$^e$_Litt..dat
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# Molecule : Pyrimidine
# Comment :
# code :
# method : Exp.$^e$,Litt.
# method : experimental
# geom :
# DOI : 10.1021/acs.jctc.9b01216

2
static/data/abs/pyrimidine_Exp.$^f$_Litt..dat
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# Molecule : Pyrimidine
# Comment :
# code :
# method : Exp.$^f$,Litt.
# method : experimental
# geom :
# DOI : 10.1021/acs.jctc.9b01216

2
static/data/abs/pyrrole_Exp.$^l$_Litt..dat
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# Molecule : Pyrrole
# Comment :
# code :
# method : Exp.$^l$,Litt.
# method : experimental
# geom :
# DOI : 10.1021/acs.jctc.9b01216

2
static/data/abs/tetrazine_Exp.$^l$_Litt..dat
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# Molecule : Tetrazine
# Comment :
# code :
# method : Exp.$^l$,Litt.
# method : experimental
# geom :
# DOI : 10.1021/acs.jctc.9b01216

2
static/data/abs/thiophene_Exp.$^p$_Litt..dat
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# Molecule : Thiophene
# Comment :
# code :
# method : Exp.$^p$,Litt.
# method : experimental
# geom :
# DOI : 10.1021/acs.jctc.9b01216

2
static/data/abs/thiophene_Exp.$^q$_Litt..dat
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# Molecule : Thiophene
# Comment :
# code :
# method : Exp.$^q$,Litt.
# method : experimental
# geom :
# DOI : 10.1021/acs.jctc.9b01216

2
static/data/abs/thiophene_Exp.$^r$_Litt..dat
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# Molecule : Thiophene
# Comment :
# code :
# method : Exp.$^r$,Litt.
# method : experimental
# geom :
# DOI : 10.1021/acs.jctc.9b01216

2
static/data/abs/thiopropynal_Exp$^j$_Litt..dat
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# Molecule : Thiopropynal
# Comment :
# code :
# method : Exp$^j$,Litt.
# method : experimental
# geom :
# DOI : 10.1021/acs.jctc.9b01216

2
static/data/abs/triazine_Exp.$^e$_Litt..dat
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# Molecule : Triazine
# Comment :
# code :
# method : Exp.$^e$,Litt.
# method : experimental
# geom :
# DOI : 10.1021/acs.jctc.9b01216