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Add code for QUEST#3 ADC

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This commit is contained in:
Mickaël Véril 2020-09-15 15:21:02 +02:00
parent c12a798cbc
commit dfb6a2a14a
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
# Comment :
# code :
# code : Q-CHEM
# method : ADC(2),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.0c00227

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

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

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

2
static/data/abs/ccl2_ADC(2.5)_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : \ce{CCl2}
# Comment :
# code :
# code : Q-CHEM
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.0c00227

2
static/data/abs/ccl2_ADC(3)_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : \ce{CCl2}
# Comment :
# code :
# code : Q-CHEM
# method : ADC(3),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.0c00227

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

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

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

2
static/data/abs/cf2_ADC(2.5)_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : \ce{CF2}
# Comment :
# code :
# code : Q-CHEM
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.0c00227

2
static/data/abs/cf2_ADC(3)_aug-cc-pVTZ.dat
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# Molecule : \ce{CF2}
# Comment :
# code :
# code : Q-CHEM
# method : ADC(3),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.0c00227

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

2
static/data/abs/hsif_ADC(2.5)_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : \ce{HSiF}
# Comment :
# code :
# code : Q-CHEM
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# 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}
# Comment :
# code :
# code : Q-CHEM
# method : ADC(3),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.0c00227

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

2
static/data/abs/sicl2_ADC(3)_aug-cc-pVTZ.dat
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# Molecule : \ce{SiCl2}
# Comment :
# code :
# code : Q-CHEM
# method : ADC(3),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.0c00227

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

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

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