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Merge branch 'master' into ADC

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This commit is contained in:
Mickaël Véril 2020-09-15 15:21:15 +02:00
commit 69cd916909
42 changed files with 42 additions and 42 deletions
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2
static/data/abs/carbonylfluoride_ADC(2)_aug-cc-pVTZ.dat
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# Molecule : Carbonylfluoride # Molecule : Carbonylfluoride
# Comment : # Comment :
# code : # code : Q-CHEM
# method : ADC(2),aug-cc-pVTZ # method : ADC(2),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.0c00227 # article : 10.1021/acs.jctc.0c00227

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static/data/abs/carbonylfluoride_ADC(2.5)_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : Carbonylfluoride # Molecule : Carbonylfluoride
# Comment : # Comment :
# code : # code : Q-CHEM
# method : ADC(2.5),aug-cc-pVTZ # method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.0c00227 # article : 10.1021/acs.jctc.0c00227

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static/data/abs/carbonylfluoride_ADC(3)_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : Carbonylfluoride # Molecule : Carbonylfluoride
# Comment : # Comment :
# code : # code : Q-CHEM
# method : ADC(3),aug-cc-pVTZ # method : ADC(3),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.0c00227 # article : 10.1021/acs.jctc.0c00227

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static/data/abs/ccl2_ADC(2)_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : \ce{CCl2} # Molecule : \ce{CCl2}
# Comment : # Comment :
# code : # code : Q-CHEM
# method : ADC(2),aug-cc-pVTZ # method : ADC(2),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.0c00227 # article : 10.1021/acs.jctc.0c00227

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static/data/abs/ccl2_ADC(2.5)_aug-cc-pVTZ.dat
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# Molecule : \ce{CCl2} # Molecule : \ce{CCl2}
# Comment : # Comment :
# code : # code : Q-CHEM
# method : ADC(2.5),aug-cc-pVTZ # method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.0c00227 # article : 10.1021/acs.jctc.0c00227

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static/data/abs/ccl2_ADC(3)_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : \ce{CCl2} # Molecule : \ce{CCl2}
# Comment : # Comment :
# code : # code : Q-CHEM
# method : ADC(3),aug-cc-pVTZ # method : ADC(3),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.0c00227 # article : 10.1021/acs.jctc.0c00227

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static/data/abs/cclf_ADC(2)_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : \ce{CClF} # Molecule : \ce{CClF}
# Comment : # Comment :
# code : # code : Q-CHEM
# method : ADC(2),aug-cc-pVTZ # method : ADC(2),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.0c00227 # article : 10.1021/acs.jctc.0c00227

2
static/data/abs/cclf_ADC(2.5)_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : \ce{CClF} # Molecule : \ce{CClF}
# Comment : # Comment :
# code : # code : Q-CHEM
# method : ADC(2.5),aug-cc-pVTZ # method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.0c00227 # article : 10.1021/acs.jctc.0c00227

2
static/data/abs/cclf_ADC(3)_aug-cc-pVTZ.dat
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# Molecule : \ce{CClF} # Molecule : \ce{CClF}
# Comment : # Comment :
# code : # code : Q-CHEM
# method : ADC(3),aug-cc-pVTZ # method : ADC(3),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.0c00227 # article : 10.1021/acs.jctc.0c00227

2
static/data/abs/cf2_ADC(2)_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : \ce{CF2} # Molecule : \ce{CF2}
# Comment : # Comment :
# code : # code : Q-CHEM
# method : ADC(2),aug-cc-pVTZ # method : ADC(2),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.0c00227 # article : 10.1021/acs.jctc.0c00227

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static/data/abs/cf2_ADC(2.5)_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : \ce{CF2} # Molecule : \ce{CF2}
# Comment : # Comment :
# code : # code : Q-CHEM
# method : ADC(2.5),aug-cc-pVTZ # method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.0c00227 # article : 10.1021/acs.jctc.0c00227

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static/data/abs/cf2_ADC(3)_aug-cc-pVTZ.dat
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# Molecule : \ce{CF2} # Molecule : \ce{CF2}
# Comment : # Comment :
# code : # code : Q-CHEM
# method : ADC(3),aug-cc-pVTZ # method : ADC(3),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.0c00227 # article : 10.1021/acs.jctc.0c00227

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static/data/abs/difluorodiazirine_ADC(2)_aug-cc-pVTZ.dat
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# Molecule : Difluorodiazirine # Molecule : Difluorodiazirine
# Comment : # Comment :
# code : # code : Q-CHEM
# method : ADC(2),aug-cc-pVTZ # method : ADC(2),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.0c00227 # article : 10.1021/acs.jctc.0c00227

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static/data/abs/difluorodiazirine_ADC(2.5)_aug-cc-pVTZ.dat
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# Molecule : Difluorodiazirine # Molecule : Difluorodiazirine
# Comment : # Comment :
# code : # code : Q-CHEM
# method : ADC(2.5),aug-cc-pVTZ # method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.0c00227 # article : 10.1021/acs.jctc.0c00227

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static/data/abs/difluorodiazirine_ADC(3)_aug-cc-pVTZ.dat
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# Molecule : Difluorodiazirine # Molecule : Difluorodiazirine
# Comment : # Comment :
# code : # code : Q-CHEM
# method : ADC(3),aug-cc-pVTZ # method : ADC(3),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.0c00227 # article : 10.1021/acs.jctc.0c00227

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static/data/abs/formylfluoride_ADC(2)_aug-cc-pVTZ.dat
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# Molecule : Formylfluoride # Molecule : Formylfluoride
# Comment : # Comment :
# code : # code : Q-CHEM
# method : ADC(2),aug-cc-pVTZ # method : ADC(2),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.0c00227 # article : 10.1021/acs.jctc.0c00227

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static/data/abs/formylfluoride_ADC(2.5)_aug-cc-pVTZ.dat
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# Molecule : Formylfluoride # Molecule : Formylfluoride
# Comment : # Comment :
# code : # code : Q-CHEM
# method : ADC(2.5),aug-cc-pVTZ # method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.0c00227 # article : 10.1021/acs.jctc.0c00227

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static/data/abs/formylfluoride_ADC(3)_aug-cc-pVTZ.dat
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# Molecule : Formylfluoride # Molecule : Formylfluoride
# Comment : # Comment :
# code : # code : Q-CHEM
# method : ADC(3),aug-cc-pVTZ # method : ADC(3),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.0c00227 # article : 10.1021/acs.jctc.0c00227

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static/data/abs/hccl_ADC(2)_aug-cc-pVTZ.dat
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# Molecule : \ce{HCCl} # Molecule : \ce{HCCl}
# Comment : # Comment :
# code : # code : Q-CHEM
# method : ADC(2),aug-cc-pVTZ # method : ADC(2),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.0c00227 # article : 10.1021/acs.jctc.0c00227

2
static/data/abs/hccl_ADC(2.5)_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : \ce{HCCl} # Molecule : \ce{HCCl}
# Comment : # Comment :
# code : # code : Q-CHEM
# method : ADC(2.5),aug-cc-pVTZ # method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.0c00227 # article : 10.1021/acs.jctc.0c00227

2
static/data/abs/hccl_ADC(3)_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : \ce{HCCl} # Molecule : \ce{HCCl}
# Comment : # Comment :
# code : # code : Q-CHEM
# method : ADC(3),aug-cc-pVTZ # method : ADC(3),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.0c00227 # article : 10.1021/acs.jctc.0c00227

2
static/data/abs/hcf_ADC(2)_aug-cc-pVTZ.dat
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# Molecule : \ce{HCF} # Molecule : \ce{HCF}
# Comment : # Comment :
# code : # code : Q-CHEM
# method : ADC(2),aug-cc-pVTZ # method : ADC(2),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.0c00227 # article : 10.1021/acs.jctc.0c00227

2
static/data/abs/hcf_ADC(2.5)_aug-cc-pVTZ.dat
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# Molecule : \ce{HCF} # Molecule : \ce{HCF}
# Comment : # Comment :
# code : # code : Q-CHEM
# method : ADC(2.5),aug-cc-pVTZ # method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.0c00227 # article : 10.1021/acs.jctc.0c00227

2
static/data/abs/hcf_ADC(3)_aug-cc-pVTZ.dat
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# Molecule : \ce{HCF} # Molecule : \ce{HCF}
# Comment : # Comment :
# code : # code : Q-CHEM
# method : ADC(3),aug-cc-pVTZ # method : ADC(3),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.0c00227 # article : 10.1021/acs.jctc.0c00227

2
static/data/abs/hcp_ADC(2)_aug-cc-pVTZ.dat
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# Molecule : \ce{HCP} # Molecule : \ce{HCP}
# Comment : # Comment :
# code : # code : Q-CHEM
# method : ADC(2),aug-cc-pVTZ # method : ADC(2),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.0c00227 # article : 10.1021/acs.jctc.0c00227

2
static/data/abs/hcp_ADC(2.5)_aug-cc-pVTZ.dat
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# Molecule : \ce{HCP} # Molecule : \ce{HCP}
# Comment : # Comment :
# code : # code : Q-CHEM
# method : ADC(2.5),aug-cc-pVTZ # method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.0c00227 # article : 10.1021/acs.jctc.0c00227

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static/data/abs/hcp_ADC(3)_aug-cc-pVTZ.dat
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# Molecule : \ce{HCP} # Molecule : \ce{HCP}
# Comment : # Comment :
# code : # code : Q-CHEM
# method : ADC(3),aug-cc-pVTZ # method : ADC(3),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.0c00227 # article : 10.1021/acs.jctc.0c00227

2
static/data/abs/hpo_ADC(2)_aug-cc-pVTZ.dat
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# Molecule : \ce{HPO} # Molecule : \ce{HPO}
# Comment : # Comment :
# code : # code : Q-CHEM
# method : ADC(2),aug-cc-pVTZ # method : ADC(2),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.0c00227 # article : 10.1021/acs.jctc.0c00227

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static/data/abs/hpo_ADC(2.5)_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : \ce{HPO} # Molecule : \ce{HPO}
# Comment : # Comment :
# code : # code : Q-CHEM
# method : ADC(2.5),aug-cc-pVTZ # method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.0c00227 # article : 10.1021/acs.jctc.0c00227

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static/data/abs/hpo_ADC(3)_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : \ce{HPO} # Molecule : \ce{HPO}
# Comment : # Comment :
# code : # code : Q-CHEM
# method : ADC(3),aug-cc-pVTZ # method : ADC(3),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.0c00227 # article : 10.1021/acs.jctc.0c00227

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static/data/abs/hps_ADC(2)_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : \ce{HPS} # Molecule : \ce{HPS}
# Comment : # Comment :
# code : # code : Q-CHEM
# method : ADC(2),aug-cc-pVTZ # method : ADC(2),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.0c00227 # article : 10.1021/acs.jctc.0c00227

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static/data/abs/hps_ADC(2.5)_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : \ce{HPS} # Molecule : \ce{HPS}
# Comment : # Comment :
# code : # code : Q-CHEM
# method : ADC(2.5),aug-cc-pVTZ # method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.0c00227 # article : 10.1021/acs.jctc.0c00227

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static/data/abs/hps_ADC(3)_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : \ce{HPS} # Molecule : \ce{HPS}
# Comment : # Comment :
# code : # code : Q-CHEM
# method : ADC(3),aug-cc-pVTZ # method : ADC(3),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.0c00227 # article : 10.1021/acs.jctc.0c00227

2
static/data/abs/hsif_ADC(2)_aug-cc-pVTZ.dat
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# Molecule : \ce{HSiF} # Molecule : \ce{HSiF}
# Comment : # Comment :
# code : # code : Q-CHEM
# method : ADC(2),aug-cc-pVTZ # method : ADC(2),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.0c00227 # article : 10.1021/acs.jctc.0c00227

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static/data/abs/hsif_ADC(2.5)_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : \ce{HSiF} # Molecule : \ce{HSiF}
# Comment : # Comment :
# code : # code : Q-CHEM
# method : ADC(2.5),aug-cc-pVTZ # method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.0c00227 # article : 10.1021/acs.jctc.0c00227

2
static/data/abs/hsif_ADC(3)_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : \ce{HSiF} # Molecule : \ce{HSiF}
# Comment : # Comment :
# code : # code : Q-CHEM
# method : ADC(3),aug-cc-pVTZ # method : ADC(3),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.0c00227 # article : 10.1021/acs.jctc.0c00227

2
static/data/abs/sicl2_ADC(2)_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : \ce{SiCl2} # Molecule : \ce{SiCl2}
# Comment : # Comment :
# code : # code : Q-CHEM
# method : ADC(2),aug-cc-pVTZ # method : ADC(2),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.0c00227 # article : 10.1021/acs.jctc.0c00227

2
static/data/abs/sicl2_ADC(2.5)_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : \ce{SiCl2} # Molecule : \ce{SiCl2}
# Comment : # Comment :
# code : # code : Q-CHEM
# method : ADC(2.5),aug-cc-pVTZ # method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.0c00227 # article : 10.1021/acs.jctc.0c00227

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static/data/abs/sicl2_ADC(3)_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : \ce{SiCl2} # Molecule : \ce{SiCl2}
# Comment : # Comment :
# code : # code : Q-CHEM
# method : ADC(3),aug-cc-pVTZ # method : ADC(3),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.0c00227 # article : 10.1021/acs.jctc.0c00227

2
static/data/abs/silylidene_ADC(2)_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : Silylidene # Molecule : Silylidene
# Comment : # Comment :
# code : # code : Q-CHEM
# method : ADC(2),aug-cc-pVTZ # method : ADC(2),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.0c00227 # article : 10.1021/acs.jctc.0c00227

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static/data/abs/silylidene_ADC(2.5)_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : Silylidene # Molecule : Silylidene
# Comment : # Comment :
# code : # code : Q-CHEM
# method : ADC(2.5),aug-cc-pVTZ # method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.0c00227 # article : 10.1021/acs.jctc.0c00227

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static/data/abs/silylidene_ADC(3)_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : Silylidene # Molecule : Silylidene
# Comment : # Comment :
# code : # code : Q-CHEM
# method : ADC(3),aug-cc-pVTZ # method : ADC(3),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.0c00227 # article : 10.1021/acs.jctc.0c00227