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Fix methods names

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Mickaël Véril 2020-02-03 15:07:32 +01:00
parent 0986785a0f
commit f86ca7a42a
46 changed files with 46 additions and 46 deletions
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2
static/data/abs/acetaldehyde_CC(3)_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Acetaldehyde
# Comment :
# code : MRCC
# method : CC(3),aug-cc-pVTZ
# method : CCSDR(3),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/acetaldehyde_STEOM_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Acetaldehyde
# Comment :
# code : MRCC
# method : STEOM,aug-cc-pVTZ
# method : STEOM-CCSD,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/acetylene_CC(3)_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Acetylene
# Comment :
# code : MRCC
# method : CC(3),aug-cc-pVTZ
# method : CCSDR(3),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/acetylene_STEOM_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Acetylene
# Comment :
# code : MRCC
# method : STEOM,aug-cc-pVTZ
# method : STEOM-CCSD,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/ammonia_CC(3)_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Ammonia
# Comment :
# code : MRCC
# method : CC(3),aug-cc-pVTZ
# method : CCSDR(3),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/ammonia_STEOM_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Ammonia
# Comment :
# code : MRCC
# method : STEOM,aug-cc-pVTZ
# method : STEOM-CCSD,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/carbon_monoxide_CC(3)_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Carbon monoxide
# Comment :
# code : MRCC
# method : CC(3),aug-cc-pVTZ
# method : CCSDR(3),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/carbon_monoxide_STEOM_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Carbon monoxide
# Comment :
# code : MRCC
# method : STEOM,aug-cc-pVTZ
# method : STEOM-CCSD,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/cyclopropene_CC(3)_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Cyclopropene
# Comment :
# code : MRCC
# method : CC(3),aug-cc-pVTZ
# method : CCSDR(3),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/cyclopropene_STEOM_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Cyclopropene
# Comment :
# code : MRCC
# method : STEOM,aug-cc-pVTZ
# method : STEOM-CCSD,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/diazomethane_CC(3)_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Diazomethane
# Comment :
# code : MRCC
# method : CC(3),aug-cc-pVTZ
# method : CCSDR(3),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/diazomethane_STEOM_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Diazomethane
# Comment :
# code : MRCC
# method : STEOM,aug-cc-pVTZ
# method : STEOM-CCSD,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/dinitrogen_CC(3)_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Dinitrogen
# Comment :
# code : MRCC
# method : CC(3),aug-cc-pVTZ
# method : CCSDR(3),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/dinitrogen_STEOM_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Dinitrogen
# Comment :
# code : MRCC
# method : STEOM,aug-cc-pVTZ
# method : STEOM-CCSD,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/ethylene_CC(3)_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Ethylene
# Comment :
# code : MRCC
# method : CC(3),aug-cc-pVTZ
# method : CCSDR(3),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/ethylene_STEOM_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Ethylene
# Comment :
# code : MRCC
# method : STEOM,aug-cc-pVTZ
# method : STEOM-CCSD,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/formaldehyde_CC(3)_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Formaldehyde
# Comment :
# code : MRCC
# method : CC(3),aug-cc-pVTZ
# method : CCSDR(3),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/formaldehyde_STEOM_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Formaldehyde
# Comment :
# code : MRCC
# method : STEOM,aug-cc-pVTZ
# method : STEOM-CCSD,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/formamide_CC(3)_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Formamide
# Comment :
# code : MRCC
# method : CC(3),aug-cc-pVTZ
# method : CCSDR(3),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/formamide_STEOM_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Formamide
# Comment :
# code : MRCC
# method : STEOM,aug-cc-pVTZ
# method : STEOM-CCSD,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/hydrogen_chloride_CC(3)_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Hydrogen chloride
# Comment :
# code : MRCC
# method : CC(3),aug-cc-pVTZ
# method : CCSDR(3),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/hydrogen_chloride_STEOM_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Hydrogen chloride
# Comment :
# code : MRCC
# method : STEOM,aug-cc-pVTZ
# method : STEOM-CCSD,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/hydrogen_sulfide_CC(3)_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Hydrogen sulfide
# Comment :
# code : MRCC
# method : CC(3),aug-cc-pVTZ
# method : CCSDR(3),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/hydrogen_sulfide_STEOM_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Hydrogen sulfide
# Comment :
# code : MRCC
# method : STEOM,aug-cc-pVTZ
# method : STEOM-CCSD,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/ketene_CC(3)_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Ketene
# Comment :
# code : MRCC
# method : CC(3),aug-cc-pVTZ
# method : CCSDR(3),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/ketene_STEOM_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Ketene
# Comment :
# code : MRCC
# method : STEOM,aug-cc-pVTZ
# method : STEOM-CCSD,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/methanimine_CC(3)_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Methanimine
# Comment :
# code : MRCC
# method : CC(3),aug-cc-pVTZ
# method : CCSDR(3),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/methanimine_STEOM_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Methanimine
# Comment :
# code : MRCC
# method : STEOM,aug-cc-pVTZ
# method : STEOM-CCSD,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/nitrosomethane_CC(3)_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Nitrosomethane
# Comment :
# code : MRCC
# method : CC(3),aug-cc-pVTZ
# method : CCSDR(3),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/nitrosomethane_STEOM_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Nitrosomethane
# Comment :
# code : MRCC
# method : STEOM,aug-cc-pVTZ
# method : STEOM-CCSD,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/streptocyanine_CC(3)_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Streptocyanine
# Comment :
# code : MRCC
# method : CC(3),aug-cc-pVTZ
# method : CCSDR(3),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/streptocyanine_STEOM_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Streptocyanine
# Comment :
# code : MRCC
# method : STEOM,aug-cc-pVTZ
# method : STEOM-CCSD,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/thioformaldehyde_CC(3)_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Thioformaldehyde
# Comment :
# code : MRCC
# method : CC(3),aug-cc-pVTZ
# method : CCSDR(3),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/abs/thioformaldehyde_STEOM_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Thioformaldehyde
# Comment :
# code : MRCC
# method : STEOM,aug-cc-pVTZ
# method : STEOM-CCSD,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/fluo/acetylene_CC(3)_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Acetylene
# Comment :
# code : MRCC
# method : CC(3),aug-cc-pVTZ
# method : CCSDR(3),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/fluo/acetylene_STEOM_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Acetylene
# Comment :
# code : MRCC
# method : STEOM,aug-cc-pVTZ
# method : STEOM-CCSD,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/fluo/diazomethane_CC(3)_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Diazomethane
# Comment :
# code : MRCC
# method : CC(3),aug-cc-pVTZ
# method : CCSDR(3),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/fluo/diazomethane_STEOM_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Diazomethane
# Comment :
# code : MRCC
# method : STEOM,aug-cc-pVTZ
# method : STEOM-CCSD,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/fluo/formaldehyde_CC(3)_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Formaldehyde
# Comment :
# code : MRCC
# method : CC(3),aug-cc-pVTZ
# method : CCSDR(3),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/fluo/formaldehyde_STEOM_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Formaldehyde
# Comment :
# code : MRCC
# method : STEOM,aug-cc-pVTZ
# method : STEOM-CCSD,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/fluo/ketene_CC(3)_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Ketene
# Comment :
# code : MRCC
# method : CC(3),aug-cc-pVTZ
# method : CCSDR(3),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/fluo/ketene_STEOM_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Ketene
# Comment :
# code : MRCC
# method : STEOM,aug-cc-pVTZ
# method : STEOM-CCSD,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/fluo/nitrosomethane_CC(3)_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Nitrosomethane
# Comment :
# code : MRCC
# method : CC(3),aug-cc-pVTZ
# method : CCSDR(3),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/fluo/nitrosomethane_STEOM_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Nitrosomethane
# Comment :
# code : MRCC
# method : STEOM,aug-cc-pVTZ
# method : STEOM-CCSD,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/fluo/thioformaldehyde_CC(3)_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Thioformaldehyde
# Comment :
# code : MRCC
# method : CC(3),aug-cc-pVTZ
# method : CCSDR(3),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true

2
static/data/fluo/thioformaldehyde_STEOM_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Thioformaldehyde
# Comment :
# code : MRCC
# method : STEOM,aug-cc-pVTZ
# method : STEOM-CCSD,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true