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Fix FC

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This commit is contained in:
Mickaël Véril 2020-03-15 17:49:22 +01:00
parent b726587820
commit 66e47a46ee
93 changed files with 93 additions and 93 deletions
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2
static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat
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# Molecule : Acetaldehyde # Molecule : Acetaldehyde
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVDZ # method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

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static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Acetaldehyde # Molecule : Acetaldehyde
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVQZ # method : CC3(FC),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

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static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Acetaldehyde # Molecule : Acetaldehyde
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVTZ # method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

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static/data/abs/acetylene_CC3(FC)_aug-cc-pVDZ.dat
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@ -1,7 +1,7 @@
# Molecule : Acetylene # Molecule : Acetylene
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVDZ # method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/acetylene_CC3(FC)_aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Acetylene # Molecule : Acetylene
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVQZ # method : CC3(FC),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/acetylene_CC3(FC)_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Acetylene # Molecule : Acetylene
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVTZ # method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Acetylene # Molecule : Acetylene
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,d-aug-cc-pVQZ # method : CC3(FC),d-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/ammonia_CC3(FC)_aug-cc-pVDZ.dat
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@ -1,7 +1,7 @@
# Molecule : Ammonia # Molecule : Ammonia
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVDZ # method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/ammonia_CC3(FC)_aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Ammonia # Molecule : Ammonia
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVQZ # method : CC3(FC),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/ammonia_CC3(FC)_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Ammonia # Molecule : Ammonia
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVTZ # method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Ammonia # Molecule : Ammonia
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,d-aug-cc-pVQZ # method : CC3(FC),d-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Ammonia # Molecule : Ammonia
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,d-aug-cc-pVTZ # method : CC3(FC),d-aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/ammonia_CC3(FC)_t-aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Ammonia # Molecule : Ammonia
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,t-aug-cc-pVQZ # method : CC3(FC),t-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat
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@ -1,7 +1,7 @@
# Molecule : Carbon monoxide # Molecule : Carbon monoxide
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVDZ # method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Carbon monoxide # Molecule : Carbon monoxide
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVQZ # method : CC3(FC),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Carbon monoxide # Molecule : Carbon monoxide
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVTZ # method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

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static/data/abs/carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Carbon monoxide # Molecule : Carbon monoxide
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,d-aug-cc-pVQZ # method : CC3(FC),d-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

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static/data/abs/carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Carbon monoxide # Molecule : Carbon monoxide
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,t-aug-cc-pVQZ # method : CC3(FC),t-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVDZ.dat
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@ -1,7 +1,7 @@
# Molecule : Cyclopropene # Molecule : Cyclopropene
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVDZ # method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Cyclopropene # Molecule : Cyclopropene
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVQZ # method : CC3(FC),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Cyclopropene # Molecule : Cyclopropene
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVTZ # method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/diazomethane_CC3(FC)_aug-cc-pVDZ.dat
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@ -1,7 +1,7 @@
# Molecule : Diazomethane # Molecule : Diazomethane
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVDZ # method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/diazomethane_CC3(FC)_aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Diazomethane # Molecule : Diazomethane
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVQZ # method : CC3(FC),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/diazomethane_CC3(FC)_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Diazomethane # Molecule : Diazomethane
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVTZ # method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVDZ.dat
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@ -1,7 +1,7 @@
# Molecule : Dinitrogen # Molecule : Dinitrogen
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVDZ # method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Dinitrogen # Molecule : Dinitrogen
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVQZ # method : CC3(FC),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

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static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Dinitrogen # Molecule : Dinitrogen
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVTZ # method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

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static/data/abs/dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Dinitrogen # Molecule : Dinitrogen
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,d-aug-cc-pVQZ # method : CC3(FC),d-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

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static/data/abs/dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Dinitrogen # Molecule : Dinitrogen
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,t-aug-cc-pVQZ # method : CC3(FC),t-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

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static/data/abs/ethylene_CC3(FC)_aug-cc-pVDZ.dat
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@ -1,7 +1,7 @@
# Molecule : Ethylene # Molecule : Ethylene
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVDZ # method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

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static/data/abs/ethylene_CC3(FC)_aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Ethylene # Molecule : Ethylene
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVQZ # method : CC3(FC),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

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static/data/abs/ethylene_CC3(FC)_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Ethylene # Molecule : Ethylene
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVTZ # method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/ethylene_CC3(FC)_d-aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Ethylene # Molecule : Ethylene
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,d-aug-cc-pVQZ # method : CC3(FC),d-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat
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@ -1,7 +1,7 @@
# Molecule : Formaldehyde # Molecule : Formaldehyde
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVDZ # method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Formaldehyde # Molecule : Formaldehyde
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVQZ # method : CC3(FC),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Formaldehyde # Molecule : Formaldehyde
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVTZ # method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Formaldehyde # Molecule : Formaldehyde
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,d-aug-cc-pVQZ # method : CC3(FC),d-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat
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@ -1,7 +1,7 @@
# Molecule : Formamide # Molecule : Formamide
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVDZ # method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Formamide # Molecule : Formamide
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVQZ # method : CC3(FC),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

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static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Formamide # Molecule : Formamide
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVTZ # method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVDZ.dat
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@ -1,7 +1,7 @@
# Molecule : Hydrogen chloride # Molecule : Hydrogen chloride
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVDZ # method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

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static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Hydrogen chloride # Molecule : Hydrogen chloride
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVQZ # method : CC3(FC),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

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static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Hydrogen chloride # Molecule : Hydrogen chloride
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVTZ # method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

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static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Hydrogen chloride # Molecule : Hydrogen chloride
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,d-aug-cc-pVQZ # method : CC3(FC),d-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

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static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Hydrogen chloride # Molecule : Hydrogen chloride
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,d-aug-cc-pVTZ # method : CC3(FC),d-aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/hydrogen_chloride_CC3(FC)_t-aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Hydrogen chloride # Molecule : Hydrogen chloride
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,t-aug-cc-pVQZ # method : CC3(FC),t-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVDZ.dat
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@ -1,7 +1,7 @@
# Molecule : Hydrogen sulfide # Molecule : Hydrogen sulfide
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVDZ # method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Hydrogen sulfide # Molecule : Hydrogen sulfide
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVQZ # method : CC3(FC),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Hydrogen sulfide # Molecule : Hydrogen sulfide
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVTZ # method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Hydrogen sulfide # Molecule : Hydrogen sulfide
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,d-aug-cc-pVQZ # method : CC3(FC),d-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Hydrogen sulfide # Molecule : Hydrogen sulfide
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,d-aug-cc-pVTZ # method : CC3(FC),d-aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/hydrogen_sulfide_CC3(FC)_t-aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Hydrogen sulfide # Molecule : Hydrogen sulfide
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,t-aug-cc-pVQZ # method : CC3(FC),t-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/ketene_CC3(FC)_aug-cc-pVDZ.dat
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@ -1,7 +1,7 @@
# Molecule : Ketene # Molecule : Ketene
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVDZ # method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/ketene_CC3(FC)_aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Ketene # Molecule : Ketene
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVQZ # method : CC3(FC),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/ketene_CC3(FC)_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Ketene # Molecule : Ketene
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVTZ # method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat
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@ -1,7 +1,7 @@
# Molecule : Methanimine # Molecule : Methanimine
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVDZ # method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Methanimine # Molecule : Methanimine
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVQZ # method : CC3(FC),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Methanimine # Molecule : Methanimine
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVTZ # method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Methanimine # Molecule : Methanimine
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,d-aug-cc-pVQZ # method : CC3(FC),d-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat
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@ -1,7 +1,7 @@
# Molecule : Nitrosomethane # Molecule : Nitrosomethane
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVDZ # method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Nitrosomethane # Molecule : Nitrosomethane
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVQZ # method : CC3(FC),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Nitrosomethane # Molecule : Nitrosomethane
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVTZ # method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat
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@ -1,7 +1,7 @@
# Molecule : Thioformaldehyde # Molecule : Thioformaldehyde
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVDZ # method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Thioformaldehyde # Molecule : Thioformaldehyde
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVQZ # method : CC3(FC),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Thioformaldehyde # Molecule : Thioformaldehyde
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVTZ # method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Thioformaldehyde # Molecule : Thioformaldehyde
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,d-aug-cc-pVQZ # method : CC3(FC),d-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/water_CC3(FC)_aug-cc-pVDZ.dat
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@ -1,7 +1,7 @@
# Molecule : Water # Molecule : Water
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVDZ # method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/water_CC3(FC)_aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Water # Molecule : Water
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVQZ # method : CC3(FC),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/water_CC3(FC)_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Water # Molecule : Water
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVTZ # method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/water_CC3(FC)_d-aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Water # Molecule : Water
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,d-aug-cc-pVQZ # method : CC3(FC),d-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/water_CC3(FC)_d-aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Water # Molecule : Water
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,d-aug-cc-pVTZ # method : CC3(FC),d-aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/water_CC3(FC)_t-aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Water # Molecule : Water
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,t-aug-cc-pVQZ # method : CC3(FC),t-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/fluo/acetylene_CC3(FC)_aug-cc-pVDZ.dat
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@ -1,7 +1,7 @@
# Molecule : Acetylene # Molecule : Acetylene
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVDZ # method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/fluo/acetylene_CC3(FC)_aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Acetylene # Molecule : Acetylene
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVQZ # method : CC3(FC),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/fluo/acetylene_CC3(FC)_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Acetylene # Molecule : Acetylene
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVTZ # method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/fluo/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Acetylene # Molecule : Acetylene
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,d-aug-cc-pVQZ # method : CC3(FC),d-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat
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@ -1,7 +1,7 @@
# Molecule : Diazomethane # Molecule : Diazomethane
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVDZ # method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Diazomethane # Molecule : Diazomethane
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVQZ # method : CC3(FC),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Diazomethane # Molecule : Diazomethane
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVTZ # method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat
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@ -1,7 +1,7 @@
# Molecule : Formaldehyde # Molecule : Formaldehyde
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVDZ # method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Formaldehyde # Molecule : Formaldehyde
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVQZ # method : CC3(FC),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Formaldehyde # Molecule : Formaldehyde
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVTZ # method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Formaldehyde # Molecule : Formaldehyde
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,d-aug-cc-pVQZ # method : CC3(FC),d-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat
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@ -1,7 +1,7 @@
# Molecule : Ketene # Molecule : Ketene
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVDZ # method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/fluo/ketene_CC3(FC)_aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Ketene # Molecule : Ketene
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVQZ # method : CC3(FC),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Ketene # Molecule : Ketene
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVTZ # method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat
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@ -1,7 +1,7 @@
# Molecule : Nitrosomethane # Molecule : Nitrosomethane
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVDZ # method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Nitrosomethane # Molecule : Nitrosomethane
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVQZ # method : CC3(FC),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Nitrosomethane # Molecule : Nitrosomethane
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVTZ # method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat
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@ -1,7 +1,7 @@
# Molecule : Thioformaldehyde # Molecule : Thioformaldehyde
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVDZ # method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Thioformaldehyde # Molecule : Thioformaldehyde
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVQZ # method : CC3(FC),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Thioformaldehyde # Molecule : Thioformaldehyde
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,aug-cc-pVTZ # method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/fluo/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Thioformaldehyde # Molecule : Thioformaldehyde
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC3,d-aug-cc-pVQZ # method : CC3(FC),d-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true