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Add code for new CC3 files

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This commit is contained in:
Mickaël Véril 2020-01-12 17:34:32 +01:00
parent c166b3555d
commit a2f04156a3
165 changed files with 165 additions and 165 deletions
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2
static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat
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# Molecule : Acetaldehyde
# Comment :
# code :
# code : Dalton
# method : CC3,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# 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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# Molecule : Acetaldehyde
# Comment :
# code :
# code : Dalton
# method : CC3,aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat
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# Molecule : Acetaldehyde
# Comment :
# code :
# code : Dalton
# method : CC3,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat
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# Molecule : Acetaldehyde
# Comment :
# code :
# code : Dalton
# method : CC3(Full),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/acetylene_CC3(FC)_aug-cc-pVDZ.dat
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@ -1,6 +1,6 @@
# Molecule : Acetylene
# Comment :
# code :
# code : Dalton
# method : CC3,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/acetylene_CC3(FC)_aug-cc-pVQZ.dat
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@ -1,6 +1,6 @@
# Molecule : Acetylene
# Comment :
# code :
# code : Dalton
# method : CC3,aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/acetylene_CC3(FC)_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : Acetylene
# Comment :
# code :
# code : Dalton
# method : CC3,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat
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@ -1,6 +1,6 @@
# Molecule : Acetylene
# Comment :
# code :
# code : Dalton
# method : CC3,d-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/acetylene_CC3(Full)_aug-cc-pV5Z.dat
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@ -1,6 +1,6 @@
# Molecule : Acetylene
# Comment :
# code :
# code : Dalton
# method : CC3(Full),aug-cc-pV5Z
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/acetylene_CC3(Full)_aug-cc-pVQZ.dat
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@ -1,6 +1,6 @@
# Molecule : Acetylene
# Comment :
# code :
# code : Dalton
# method : CC3(Full),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat
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# Molecule : Acetylene
# Comment :
# code :
# code : Dalton
# method : CC3(Full),d-aug-cc-pV5Z
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat
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@ -1,6 +1,6 @@
# Molecule : Acetylene
# Comment :
# code :
# code : Dalton
# method : CC3(Full),d-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

2
static/data/abs/ammonia_CC3(FC)_aug-cc-pVQZ.dat
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@ -1,6 +1,6 @@
# Molecule : Ammonia
# Comment :
# code :
# code : Dalton
# method : CC3,aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/ammonia_CC3(FC)_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : Ammonia
# Comment :
# code :
# code : Dalton
# method : CC3,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVQZ.dat
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@ -1,6 +1,6 @@
# Molecule : Ammonia
# Comment :
# code :
# code : Dalton
# method : CC3,d-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

2
static/data/abs/ammonia_CC3(FC)_t-aug-cc-pVQZ.dat
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@ -1,6 +1,6 @@
# Molecule : Ammonia
# Comment :
# code :
# code : Dalton
# method : CC3,t-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/ammonia_CC3(Full)_aug-cc-pV5Z.dat
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# Molecule : Ammonia
# Comment :
# code :
# code : Dalton
# method : CC3(Full),aug-cc-pV5Z
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

2
static/data/abs/ammonia_CC3(Full)_d-aug-cc-pV5Z.dat
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# Molecule : Ammonia
# Comment :
# code :
# code : Dalton
# method : CC3(Full),d-aug-cc-pV5Z
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/ammonia_CC3(Full)_d-aug-cc-pVQZ.dat
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@ -1,6 +1,6 @@
# Molecule : Ammonia
# Comment :
# code :
# code : Dalton
# method : CC3(Full),d-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

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

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

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

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

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

2
static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat
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# Molecule : Carbon monoxide
# Comment :
# code :
# code : Dalton
# method : CC3(Full),aug-cc-pV5Z
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

2
static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat
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@ -1,6 +1,6 @@
# Molecule : Carbon monoxide
# Comment :
# code :
# code : Dalton
# method : CC3(Full),d-aug-cc-pV5Z
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat
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# Molecule : Carbon monoxide
# Comment :
# code :
# code : Dalton
# method : CC3(Full),d-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat
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# Molecule : Carbon monoxide
# Comment :
# code :
# code : Dalton
# method : CC3(Full),t-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

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

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

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

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

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

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

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

2
static/data/abs/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat
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# Molecule : Diazomethane
# Comment :
# code :
# code : Dalton
# method : CC3(Full),d-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

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

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

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

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

2
static/data/abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat
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# Molecule : Dinitrogen
# Comment :
# code :
# code : Dalton
# method : CC3(Full),aug-cc-pV5Z
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat
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@ -1,6 +1,6 @@
# Molecule : Dinitrogen
# Comment :
# code :
# code : Dalton
# method : CC3(Full),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat
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# Molecule : Dinitrogen
# Comment :
# code :
# code : Dalton
# method : CC3(Full),d-aug-cc-pV5Z
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat
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@ -1,6 +1,6 @@
# Molecule : Dinitrogen
# Comment :
# code :
# code : Dalton
# method : CC3(Full),d-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat
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@ -1,6 +1,6 @@
# Molecule : Dinitrogen
# Comment :
# code :
# code : Dalton
# method : CC3(Full),t-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/ethylene_CC3(FC)_aug-cc-pVDZ.dat
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# Molecule : Ethylene
# Comment :
# code :
# code : Dalton
# method : CC3,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/ethylene_CC3(FC)_aug-cc-pVQZ.dat
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@ -1,6 +1,6 @@
# Molecule : Ethylene
# Comment :
# code :
# code : Dalton
# method : CC3,aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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

2
static/data/abs/ethylene_CC3(FC)_d-aug-cc-pVQZ.dat
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@ -1,6 +1,6 @@
# Molecule : Ethylene
# Comment :
# code :
# code : Dalton
# method : CC3,d-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/ethylene_CC3(Full)_aug-cc-pV5Z.dat
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@ -1,6 +1,6 @@
# Molecule : Ethylene
# Comment :
# code :
# code : Dalton
# method : CC3(Full),aug-cc-pV5Z
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/ethylene_CC3(Full)_aug-cc-pVQZ.dat
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@ -1,6 +1,6 @@
# Molecule : Ethylene
# Comment :
# code :
# code : Dalton
# method : CC3(Full),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/ethylene_CC3(Full)_d-aug-cc-pV5Z.dat
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@ -1,6 +1,6 @@
# Molecule : Ethylene
# Comment :
# code :
# code : Dalton
# method : CC3(Full),d-aug-cc-pV5Z
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/ethylene_CC3(Full)_d-aug-cc-pVQZ.dat
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@ -1,6 +1,6 @@
# Molecule : Ethylene
# Comment :
# code :
# code : Dalton
# method : CC3(Full),d-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat
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@ -1,6 +1,6 @@
# Molecule : Formaldehyde
# Comment :
# code :
# code : Dalton
# method : CC3,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat
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@ -1,6 +1,6 @@
# Molecule : Formaldehyde
# Comment :
# code :
# code : Dalton
# method : CC3,aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : Formaldehyde
# Comment :
# code :
# code : Dalton
# method : CC3,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat
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@ -1,6 +1,6 @@
# Molecule : Formaldehyde
# Comment :
# code :
# code : Dalton
# method : CC3,d-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat
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# Molecule : Formaldehyde
# Comment :
# code :
# code : Dalton
# method : CC3(Full),aug-cc-pV5Z
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat
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@ -1,6 +1,6 @@
# Molecule : Formaldehyde
# Comment :
# code :
# code : Dalton
# method : CC3(Full),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat
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@ -1,6 +1,6 @@
# Molecule : Formaldehyde
# Comment :
# code :
# code : Dalton
# method : CC3(Full),d-aug-cc-pV5Z
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat
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@ -1,6 +1,6 @@
# Molecule : Formaldehyde
# Comment :
# code :
# code : Dalton
# method : CC3(Full),d-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat
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@ -1,6 +1,6 @@
# Molecule : Formamide
# Comment :
# code :
# code : Dalton
# method : CC3,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat
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@ -1,6 +1,6 @@
# Molecule : Formamide
# Comment :
# code :
# code : Dalton
# method : CC3,aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : Formamide
# Comment :
# code :
# code : Dalton
# method : CC3,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat
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@ -1,6 +1,6 @@
# Molecule : Formamide
# Comment :
# code :
# code : Dalton
# method : CC3(Full),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVDZ.dat
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@ -1,6 +1,6 @@
# Molecule : Hydrogen chloride
# Comment :
# code :
# code : Dalton
# method : CC3,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVQZ.dat
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@ -1,6 +1,6 @@
# Molecule : Hydrogen chloride
# Comment :
# code :
# code : Dalton
# method : CC3,aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : Hydrogen chloride
# Comment :
# code :
# code : Dalton
# method : CC3,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVQZ.dat
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@ -1,6 +1,6 @@
# Molecule : Hydrogen chloride
# Comment :
# code :
# code : Dalton
# method : CC3,d-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : Hydrogen chloride
# Comment :
# code :
# code : Dalton
# method : CC3,d-aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/hydrogen_chloride_CC3(FC)_t-aug-cc-pVQZ.dat
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@ -1,6 +1,6 @@
# Molecule : Hydrogen chloride
# Comment :
# code :
# code : Dalton
# method : CC3,t-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pV5Z.dat
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@ -1,6 +1,6 @@
# Molecule : Hydrogen chloride
# Comment :
# code :
# code : Dalton
# method : CC3(Full),aug-cc-pV5Z
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pVQZ.dat
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@ -1,6 +1,6 @@
# Molecule : Hydrogen chloride
# Comment :
# code :
# code : Dalton
# method : CC3(Full),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pV5Z.dat
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@ -1,6 +1,6 @@
# Molecule : Hydrogen chloride
# Comment :
# code :
# code : Dalton
# method : CC3(Full),d-aug-cc-pV5Z
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pVQZ.dat
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@ -1,6 +1,6 @@
# Molecule : Hydrogen chloride
# Comment :
# code :
# code : Dalton
# method : CC3(Full),d-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/hydrogen_chloride_CC3(Full)_t-aug-cc-pVQZ.dat
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@ -1,6 +1,6 @@
# Molecule : Hydrogen chloride
# Comment :
# code :
# code : Dalton
# method : CC3(Full),t-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVDZ.dat
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@ -1,6 +1,6 @@
# Molecule : Hydrogen sulfide
# Comment :
# code :
# code : Dalton
# method : CC3,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVQZ.dat
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@ -1,6 +1,6 @@
# Molecule : Hydrogen sulfide
# Comment :
# code :
# code : Dalton
# method : CC3,aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : Hydrogen sulfide
# Comment :
# code :
# code : Dalton
# method : CC3,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVQZ.dat
View File

@ -1,6 +1,6 @@
# Molecule : Hydrogen sulfide
# Comment :
# code :
# code : Dalton
# method : CC3,d-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVTZ.dat
View File

@ -1,6 +1,6 @@
# Molecule : Hydrogen sulfide
# Comment :
# code :
# code : Dalton
# method : CC3,d-aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/hydrogen_sulfide_CC3(FC)_t-aug-cc-pVQZ.dat
View File

@ -1,6 +1,6 @@
# Molecule : Hydrogen sulfide
# Comment :
# code :
# code : Dalton
# method : CC3,t-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pV5Z.dat
View File

@ -1,6 +1,6 @@
# Molecule : Hydrogen sulfide
# Comment :
# code :
# code : Dalton
# method : CC3(Full),aug-cc-pV5Z
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pVQZ.dat
View File

@ -1,6 +1,6 @@
# Molecule : Hydrogen sulfide
# Comment :
# code :
# code : Dalton
# method : CC3(Full),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pV5Z.dat
View File

@ -1,6 +1,6 @@
# Molecule : Hydrogen sulfide
# Comment :
# code :
# code : Dalton
# method : CC3(Full),d-aug-cc-pV5Z
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pVQZ.dat
View File

@ -1,6 +1,6 @@
# Molecule : Hydrogen sulfide
# Comment :
# code :
# code : Dalton
# method : CC3(Full),d-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/hydrogen_sulfide_CC3(Full)_t-aug-cc-pVQZ.dat
View File

@ -1,6 +1,6 @@
# Molecule : Hydrogen sulfide
# Comment :
# code :
# code : Dalton
# method : CC3(Full),t-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/ketene_CC3(FC)_aug-cc-pVDZ.dat
View File

@ -1,6 +1,6 @@
# Molecule : Ketene
# Comment :
# code :
# code : Dalton
# method : CC3,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/ketene_CC3(FC)_aug-cc-pVQZ.dat
View File

@ -1,6 +1,6 @@
# Molecule : Ketene
# Comment :
# code :
# code : Dalton
# method : CC3,aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/ketene_CC3(FC)_aug-cc-pVTZ.dat
View File

@ -1,6 +1,6 @@
# Molecule : Ketene
# Comment :
# code :
# code : Dalton
# method : CC3,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/ketene_CC3(Full)_aug-cc-pVQZ.dat
View File

@ -1,6 +1,6 @@
# Molecule : Ketene
# Comment :
# code :
# code : Dalton
# method : CC3(Full),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/ketene_CC3(Full)_d-aug-cc-pVQZ.dat
View File

@ -1,6 +1,6 @@
# Molecule : Ketene
# Comment :
# code :
# code : Dalton
# method : CC3(Full),d-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat
View File

@ -1,6 +1,6 @@
# Molecule : Methanimine
# Comment :
# code :
# code : Dalton
# method : CC3,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

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