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Add basis for TBE

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This commit is contained in:
Mickaël Véril 2020-01-06 13:33:59 +01:00
parent e739847e22
commit 7d2f503388
46 changed files with 46 additions and 46 deletions
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2
static/data/abs/acetaldehyde_TBE(FC).dat
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# Molecule : Acetaldehyde # Molecule : Acetaldehyde
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE(FC) # method : TBE,cbs(FC),aug-cc-pVTZ,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/acetaldehyde_TBE.dat
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# Molecule : Acetaldehyde # Molecule : Acetaldehyde
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE # 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(FC).dat
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# Molecule : Acetylene # Molecule : Acetylene
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE(FC) # method : TBE,cbs(FC),aug-cc-pVTZ,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/acetylene_TBE.dat
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@ -1,7 +1,7 @@
# Molecule : Acetylene # Molecule : Acetylene
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE # 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

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static/data/abs/ammonia_TBE(FC).dat
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@ -1,7 +1,7 @@
# Molecule : Ammonia # Molecule : Ammonia
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE(FC) # method : TBE,cbs(FC),aug-cc-pVTZ,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

2
static/data/abs/ammonia_TBE.dat
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# Molecule : Ammonia # Molecule : Ammonia
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE # 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_monoxyde_TBE(FC).dat
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# Molecule : Carbon monoxyde # Molecule : Carbon monoxyde
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE(FC) # method : TBE,cbs(FC),aug-cc-pVTZ,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/carbon_monoxyde_TBE.dat
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# Molecule : Carbon monoxyde # Molecule : Carbon monoxyde
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE # 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(FC).dat
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# Molecule : Cyclopropene # Molecule : Cyclopropene
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE(FC) # method : TBE,cbs(FC),aug-cc-pVTZ,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/cyclopropene_TBE.dat
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# Molecule : Cyclopropene # Molecule : Cyclopropene
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE # 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(FC).dat
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# Molecule : Diazomethane # Molecule : Diazomethane
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE(FC) # method : TBE,cbs(FC),aug-cc-pVTZ,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

2
static/data/abs/diazomethane_TBE.dat
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# Molecule : Diazomethane # Molecule : Diazomethane
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE # 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(FC).dat
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# Molecule : Dinitrogen # Molecule : Dinitrogen
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE(FC) # method : TBE,cbs(FC),aug-cc-pVTZ,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/dinitrogen_TBE.dat
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# Molecule : Dinitrogen # Molecule : Dinitrogen
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE # 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(FC).dat
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# Molecule : Ethylene # Molecule : Ethylene
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE(FC) # method : TBE,cbs(FC),aug-cc-pVTZ,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/ethylene_TBE.dat
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# Molecule : Ethylene # Molecule : Ethylene
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE # 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(FC).dat
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# Molecule : Formaldehyde # Molecule : Formaldehyde
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE(FC) # method : TBE,cbs(FC),aug-cc-pVTZ,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

2
static/data/abs/formaldehyde_TBE.dat
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# Molecule : Formaldehyde # Molecule : Formaldehyde
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE # 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(FC).dat
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# Molecule : Formamide # Molecule : Formamide
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE(FC) # method : TBE,cbs(FC),aug-cc-pVTZ,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/formamide_TBE.dat
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# Molecule : Formamide # Molecule : Formamide
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE # 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(FC).dat
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# Molecule : Hydrogen chloride # Molecule : Hydrogen chloride
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE(FC) # method : TBE,cbs(FC),aug-cc-pVTZ,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/hydrogen_chloride_TBE.dat
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# Molecule : Hydrogen chloride # Molecule : Hydrogen chloride
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE # 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(FC).dat
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# Molecule : Hydrogen sulfide # Molecule : Hydrogen sulfide
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE(FC) # method : TBE,cbs(FC),aug-cc-pVTZ,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

2
static/data/abs/hydrogen_sulfide_TBE.dat
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# Molecule : Hydrogen sulfide # Molecule : Hydrogen sulfide
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE # 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(FC).dat
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# Molecule : Ketene # Molecule : Ketene
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE(FC) # method : TBE,cbs(FC),aug-cc-pVTZ,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

2
static/data/abs/ketene_TBE.dat
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# Molecule : Ketene # Molecule : Ketene
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE # 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(FC).dat
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# Molecule : Methanimine # Molecule : Methanimine
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE(FC) # method : TBE,cbs(FC),aug-cc-pVTZ,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

2
static/data/abs/methanimine_TBE.dat
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# Molecule : Methanimine # Molecule : Methanimine
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE # 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(FC).dat
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# Molecule : Nitrosomethane # Molecule : Nitrosomethane
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE(FC) # method : TBE,cbs(FC),aug-cc-pVTZ,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.dat
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# Molecule : Nitrosomethane # Molecule : Nitrosomethane
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE # 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(FC).dat
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# Molecule : Streptocyanine-C1 # Molecule : Streptocyanine-C1
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE(FC) # method : TBE,cbs(FC),aug-cc-pVTZ,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/streptocyanine-c1_TBE.dat
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# Molecule : Streptocyanine-C1 # Molecule : Streptocyanine-C1
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE # 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

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static/data/abs/thioformaldehyde_TBE(FC).dat
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# Molecule : Thioformaldehyde # Molecule : Thioformaldehyde
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE(FC) # method : TBE,cbs(FC),aug-cc-pVTZ,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

2
static/data/abs/thioformaldehyde_TBE.dat
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# Molecule : Thioformaldehyde # Molecule : Thioformaldehyde
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE # 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(FC).dat
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# Molecule : Acetylene # Molecule : Acetylene
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE(FC) # method : TBE,cbs(FC),aug-cc-pVTZ,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

2
static/data/fluo/acetylene_TBE.dat
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# Molecule : Acetylene # Molecule : Acetylene
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE # 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(FC).dat
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# Molecule : Diazomethane # Molecule : Diazomethane
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE(FC) # method : TBE,cbs(FC),aug-cc-pVTZ,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

2
static/data/fluo/diazomethane_TBE.dat
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# Molecule : Diazomethane # Molecule : Diazomethane
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE # 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(FC).dat
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# Molecule : Formaldehyde # Molecule : Formaldehyde
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE(FC) # method : TBE,cbs(FC),aug-cc-pVTZ,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

2
static/data/fluo/formaldehyde_TBE.dat
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# Molecule : Formaldehyde # Molecule : Formaldehyde
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE # 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(FC).dat
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# Molecule : Ketene # Molecule : Ketene
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE(FC) # method : TBE,cbs(FC),aug-cc-pVTZ,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

2
static/data/fluo/ketene_TBE.dat
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# Molecule : Ketene # Molecule : Ketene
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE # 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(FC).dat
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# Molecule : Nitrosomethane # Molecule : Nitrosomethane
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE(FC) # method : TBE,cbs(FC),aug-cc-pVTZ,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

2
static/data/fluo/nitrosomethane_TBE.dat
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# Molecule : Nitrosomethane # Molecule : Nitrosomethane
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE # 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(FC).dat
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# Molecule : Thioformaldehyde # Molecule : Thioformaldehyde
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE(FC) # method : TBE,cbs(FC),aug-cc-pVTZ,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

2
static/data/fluo/thioformaldehyde_TBE.dat
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# Molecule : Thioformaldehyde # Molecule : Thioformaldehyde
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : TBE # 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