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Fix CBS

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This commit is contained in:
Mickaël Véril 2020-02-03 15:51:17 +01:00
parent d74d7ec60d
commit e759d88c77
23 changed files with 23 additions and 23 deletions
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2
static/data/abs/acetaldehyde_TBE_cbs.dat
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@ -1,7 +1,7 @@
# Molecule : Acetaldehyde # Molecule : Acetaldehyde
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE,cbs # method : TBE,CBS
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406 # DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/acetylene_TBE_cbs.dat
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@ -1,7 +1,7 @@
# Molecule : Acetylene # Molecule : Acetylene
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE,cbs # method : TBE,CBS
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406 # DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/ammonia_TBE_cbs.dat
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@ -1,7 +1,7 @@
# Molecule : Ammonia # Molecule : Ammonia
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE,cbs # method : TBE,CBS
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406 # DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/carbon_monoxide_TBE_cbs.dat
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@ -1,7 +1,7 @@
# Molecule : Carbon monoxide # Molecule : Carbon monoxide
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE,cbs # method : TBE,CBS
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406 # DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/cyclopropene_TBE_cbs.dat
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@ -1,7 +1,7 @@
# Molecule : Cyclopropene # Molecule : Cyclopropene
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE,cbs # method : TBE,CBS
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406 # DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/diazomethane_TBE_cbs.dat
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@ -1,7 +1,7 @@
# Molecule : Diazomethane # Molecule : Diazomethane
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE,cbs # method : TBE,CBS
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406 # DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/dinitrogen_TBE_cbs.dat
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@ -1,7 +1,7 @@
# Molecule : Dinitrogen # Molecule : Dinitrogen
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE,cbs # method : TBE,CBS
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406 # DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/ethylene_TBE_cbs.dat
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@ -1,7 +1,7 @@
# Molecule : Ethylene # Molecule : Ethylene
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE,cbs # method : TBE,CBS
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406 # DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/formaldehyde_TBE_cbs.dat
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@ -1,7 +1,7 @@
# Molecule : Formaldehyde # Molecule : Formaldehyde
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE,cbs # method : TBE,CBS
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406 # DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/formamide_TBE_cbs.dat
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@ -1,7 +1,7 @@
# Molecule : Formamide # Molecule : Formamide
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE,cbs # method : TBE,CBS
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406 # DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/hydrogen_chloride_TBE_cbs.dat
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@ -1,7 +1,7 @@
# Molecule : Hydrogen chloride # Molecule : Hydrogen chloride
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE,cbs # method : TBE,CBS
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406 # DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/hydrogen_sulfide_TBE_cbs.dat
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@ -1,7 +1,7 @@
# Molecule : Hydrogen sulfide # Molecule : Hydrogen sulfide
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE,cbs # method : TBE,CBS
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406 # DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/ketene_TBE_cbs.dat
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@ -1,7 +1,7 @@
# Molecule : Ketene # Molecule : Ketene
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE,cbs # method : TBE,CBS
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406 # DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/methanimine_TBE_cbs.dat
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@ -1,7 +1,7 @@
# Molecule : Methanimine # Molecule : Methanimine
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE,cbs # method : TBE,CBS
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406 # DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/nitrosomethane_TBE_cbs.dat
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@ -1,7 +1,7 @@
# Molecule : Nitrosomethane # Molecule : Nitrosomethane
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE,cbs # method : TBE,CBS
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406 # DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/streptocyanine-c1_TBE_cbs.dat
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@ -1,7 +1,7 @@
# Molecule : Streptocyanine-C1 # Molecule : Streptocyanine-C1
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE,cbs # method : TBE,CBS
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406 # DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/thioformaldehyde_TBE_cbs.dat
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@ -1,7 +1,7 @@
# Molecule : Thioformaldehyde # Molecule : Thioformaldehyde
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE,cbs # method : TBE,CBS
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406 # DOI : 10.1021/acs.jctc.8b00406

2
static/data/fluo/acetylene_TBE_cbs.dat
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@ -1,7 +1,7 @@
# Molecule : Acetylene # Molecule : Acetylene
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE,cbs # method : TBE,CBS
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406 # DOI : 10.1021/acs.jctc.8b00406

2
static/data/fluo/diazomethane_TBE_cbs.dat
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@ -1,7 +1,7 @@
# Molecule : Diazomethane # Molecule : Diazomethane
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE,cbs # method : TBE,CBS
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406 # DOI : 10.1021/acs.jctc.8b00406

2
static/data/fluo/formaldehyde_TBE_cbs.dat
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@ -1,7 +1,7 @@
# Molecule : Formaldehyde # Molecule : Formaldehyde
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE,cbs # method : TBE,CBS
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406 # DOI : 10.1021/acs.jctc.8b00406

2
static/data/fluo/ketene_TBE_cbs.dat
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@ -1,7 +1,7 @@
# Molecule : Ketene # Molecule : Ketene
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE,cbs # method : TBE,CBS
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406 # DOI : 10.1021/acs.jctc.8b00406

2
static/data/fluo/nitrosomethane_TBE_cbs.dat
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@ -1,7 +1,7 @@
# Molecule : Nitrosomethane # Molecule : Nitrosomethane
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE,cbs # method : TBE,CBS
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406 # DOI : 10.1021/acs.jctc.8b00406

2
static/data/fluo/thioformaldehyde_TBE_cbs.dat
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@ -1,7 +1,7 @@
# Molecule : Thioformaldehyde # Molecule : Thioformaldehyde
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE,cbs # method : TBE,CBS
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406 # DOI : 10.1021/acs.jctc.8b00406