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Mickaël Véril 2019-12-18 19:32:28 +01:00
parent 8caf38678a
commit 3a72177129
216 changed files with 216 additions and 216 deletions
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2
static/data/abs/acetaldehyde_CC3_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

2
static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : Acetaldehyde
# Comment :
# code :
# code : Dalton
# method : CC3,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat
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@ -1,6 +1,6 @@
# Molecule : Acetaldehyde
# Comment :
# code :
# code : MRCC
# method : CCSDT,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : Acetaldehyde
# Comment :
# code :
# code : MRCC
# method : CCSDT,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/acetaldehyde_TBE(FC).dat
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@ -1,6 +1,6 @@
# Molecule : Acetaldehyde
# Comment :
# code :
# code : MRCC
# method : TBE(FC)
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/acetaldehyde_TBE.dat
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@ -1,6 +1,6 @@
# Molecule : Acetaldehyde
# Comment :
# code :
# code : MRCC
# method : TBE
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/acetaldehyde_exFCI_aug-cc-pVDZ.dat
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@ -1,6 +1,6 @@
# Molecule : Acetaldehyde
# Comment :
# code :
# code : MRCC
# method : exFCI,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/acetaldehyde_exFCI_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : Acetaldehyde
# Comment :
# code :
# code : MRCC
# method : exFCI,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/acetylene_CC3_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

2
static/data/abs/acetylene_CC3_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

2
static/data/abs/acetylene_CCSDTQ_aug-cc-pVDZ.dat
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@ -1,6 +1,6 @@
# Molecule : Acetylene
# Comment :
# code :
# code : MRCC
# method : CCSDTQ,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/acetylene_CCSDT_aug-cc-pVDZ.dat
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@ -1,6 +1,6 @@
# Molecule : Acetylene
# Comment :
# code :
# code : MRCC
# method : CCSDT,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : Acetylene
# Comment :
# code :
# code : MRCC
# method : CCSDT,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

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

2
static/data/abs/acetylene_TBE.dat
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@ -1,6 +1,6 @@
# Molecule : Acetylene
# Comment :
# code :
# code : MRCC
# method : TBE
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/acetylene_exFCI_aug-cc-pVDZ.dat
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@ -1,6 +1,6 @@
# Molecule : Acetylene
# Comment :
# code :
# code : MRCC
# method : exFCI,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/acetylene_exFCI_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : Acetylene
# Comment :
# code :
# code : MRCC
# method : exFCI,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/ammonia_CC3_aug-cc-pVDZ.dat
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@ -1,6 +1,6 @@
# Molecule : Ammonia
# Comment :
# code :
# code : Dalton
# method : CC3,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/ammonia_CC3_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

2
static/data/abs/ammonia_CC3_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

2
static/data/abs/ammonia_CCSDTQP_aug-cc-pVDZ.dat
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@ -1,6 +1,6 @@
# Molecule : Ammonia
# Comment :
# code :
# code : MRCC
# method : CCSDTQP,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/ammonia_CCSDTQ_aug-cc-pVDZ.dat
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@ -1,6 +1,6 @@
# Molecule : Ammonia
# Comment :
# code :
# code : MRCC
# method : CCSDTQ,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/ammonia_CCSDTQ_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : Ammonia
# Comment :
# code :
# code : MRCC
# method : CCSDTQ,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/ammonia_CCSDT_aug-cc-pVDZ.dat
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@ -1,6 +1,6 @@
# Molecule : Ammonia
# Comment :
# code :
# code : MRCC
# method : CCSDT,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/ammonia_CCSDT_aug-cc-pVQZ.dat
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@ -1,6 +1,6 @@
# Molecule : Ammonia
# Comment :
# code :
# code : MRCC
# method : CCSDT,aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : Ammonia
# Comment :
# code :
# code : MRCC
# method : CCSDT,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

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

2
static/data/abs/ammonia_TBE.dat
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@ -1,6 +1,6 @@
# Molecule : Ammonia
# Comment :
# code :
# code : MRCC
# method : TBE
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/ammonia_exFCI_aug-cc-pVDZ.dat
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@ -1,6 +1,6 @@
# Molecule : Ammonia
# Comment :
# code :
# code : MRCC
# method : exFCI,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/ammonia_exFCI_aug-cc-pVQZ.dat
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@ -1,6 +1,6 @@
# Molecule : Ammonia
# Comment :
# code :
# code : MRCC
# method : exFCI,aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/ammonia_exFCI_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : Ammonia
# Comment :
# code :
# code : MRCC
# method : exFCI,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/carbon_monoxide_CC3_aug-cc-pVDZ.dat
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@ -1,6 +1,6 @@
# Molecule : Carbon monoxide
# Comment :
# code :
# code : Dalton
# method : CC3,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat
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@ -1,6 +1,6 @@
# Molecule : Carbon monoxide
# Comment :
# code :
# code : Dalton
# method : CC3,aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : Carbon monoxide
# Comment :
# code :
# code : Dalton
# method : CC3,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat
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@ -1,6 +1,6 @@
# Molecule : Carbon monoxide
# Comment :
# code :
# code : MRCC
# method : CCSDTQP,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat
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# Molecule : Carbon monoxide
# Comment :
# code :
# code : MRCC
# method : CCSDTQ,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : Carbon monoxide
# Comment :
# code :
# code : MRCC
# method : CCSDTQ,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVDZ.dat
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@ -1,6 +1,6 @@
# Molecule : Carbon monoxide
# Comment :
# code :
# code : MRCC
# method : CCSDT,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat
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@ -1,6 +1,6 @@
# Molecule : Carbon monoxide
# Comment :
# code :
# code : MRCC
# method : CCSDT,aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : Carbon monoxide
# Comment :
# code :
# code : MRCC
# method : CCSDT,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/carbon_monoxide_exFCI_aug-cc-pVDZ.dat
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@ -1,6 +1,6 @@
# Molecule : Carbon monoxide
# Comment :
# code :
# code : MRCC
# method : exFCI,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/carbon_monoxide_exFCI_aug-cc-pVQZ.dat
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@ -1,6 +1,6 @@
# Molecule : Carbon monoxide
# Comment :
# code :
# code : MRCC
# method : exFCI,aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/carbon_monoxide_exFCI_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : Carbon monoxide
# Comment :
# code :
# code : MRCC
# method : exFCI,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/carbon_monoxyde_TBE(FC).dat
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@ -1,6 +1,6 @@
# Molecule : Carbon monoxyde
# Comment :
# code :
# code : MRCC
# method : TBE(FC)
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

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static/data/abs/carbon_monoxyde_TBE.dat
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# Molecule : Carbon monoxyde
# Comment :
# code :
# code : MRCC
# method : TBE
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/cyclopropene_CC3_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

2
static/data/abs/cyclopropene_CC3_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

2
static/data/abs/cyclopropene_CCSDT_aug-cc-pVDZ.dat
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@ -1,6 +1,6 @@
# Molecule : Cyclopropene
# Comment :
# code :
# code : MRCC
# method : CCSDT,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/cyclopropene_CCSDT_aug-cc-pVTZ.dat
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# Molecule : Cyclopropene
# Comment :
# code :
# code : MRCC
# method : CCSDT,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/cyclopropene_TBE(FC).dat
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@ -1,6 +1,6 @@
# Molecule : Cyclopropene
# Comment :
# code :
# code : MRCC
# method : TBE(FC)
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/cyclopropene_TBE.dat
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@ -1,6 +1,6 @@
# Molecule : Cyclopropene
# Comment :
# code :
# code : MRCC
# method : TBE
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/cyclopropene_exFCI_aug-cc-pVDZ.dat
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@ -1,6 +1,6 @@
# Molecule : Cyclopropene
# Comment :
# code :
# code : MRCC
# method : exFCI,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/cyclopropene_exFCI_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : Cyclopropene
# Comment :
# code :
# code : MRCC
# method : exFCI,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/diazomethane_CC3_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

2
static/data/abs/diazomethane_CC3_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

2
static/data/abs/diazomethane_CCSDT_aug-cc-pVDZ.dat
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# Molecule : Diazomethane
# Comment :
# code :
# code : MRCC
# method : CCSDT,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/diazomethane_CCSDT_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : Diazomethane
# Comment :
# code :
# code : MRCC
# method : CCSDT,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/diazomethane_TBE(FC).dat
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@ -1,6 +1,6 @@
# Molecule : Diazomethane
# Comment :
# code :
# code : MRCC
# method : TBE(FC)
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/diazomethane_TBE.dat
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@ -1,6 +1,6 @@
# Molecule : Diazomethane
# Comment :
# code :
# code : MRCC
# method : TBE
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/diazomethane_exFCI_aug-cc-pVDZ.dat
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@ -1,6 +1,6 @@
# Molecule : Diazomethane
# Comment :
# code :
# code : MRCC
# method : exFCI,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/diazomethane_exFCI_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : Diazomethane
# Comment :
# code :
# code : MRCC
# method : exFCI,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/dinitrogen_CC3_aug-cc-pVDZ.dat
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@ -1,6 +1,6 @@
# Molecule : Dinitrogen
# Comment :
# code :
# code : Dalton
# method : CC3,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat
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@ -1,6 +1,6 @@
# Molecule : Dinitrogen
# Comment :
# code :
# code : Dalton
# method : CC3,aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : Dinitrogen
# Comment :
# code :
# code : Dalton
# method : CC3,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat
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@ -1,6 +1,6 @@
# Molecule : Dinitrogen
# Comment :
# code :
# code : MRCC
# method : CCSDTQP,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVDZ.dat
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@ -1,6 +1,6 @@
# Molecule : Dinitrogen
# Comment :
# code :
# code : MRCC
# method : CCSDTQ,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : Dinitrogen
# Comment :
# code :
# code : MRCC
# method : CCSDTQ,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/dinitrogen_CCSDT_aug-cc-pVDZ.dat
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@ -1,6 +1,6 @@
# Molecule : Dinitrogen
# Comment :
# code :
# code : MRCC
# method : CCSDT,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/dinitrogen_CCSDT_aug-cc-pVQZ.dat
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@ -1,6 +1,6 @@
# Molecule : Dinitrogen
# Comment :
# code :
# code : MRCC
# method : CCSDT,aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : Dinitrogen
# Comment :
# code :
# code : MRCC
# method : CCSDT,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/dinitrogen_TBE(FC).dat
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@ -1,6 +1,6 @@
# Molecule : Dinitrogen
# Comment :
# code :
# code : MRCC
# method : TBE(FC)
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/dinitrogen_TBE.dat
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@ -1,6 +1,6 @@
# Molecule : Dinitrogen
# Comment :
# code :
# code : MRCC
# method : TBE
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/dinitrogen_exFCI_aug-cc-pVDZ.dat
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@ -1,6 +1,6 @@
# Molecule : Dinitrogen
# Comment :
# code :
# code : MRCC
# method : exFCI,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/dinitrogen_exFCI_aug-cc-pVQZ.dat
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@ -1,6 +1,6 @@
# Molecule : Dinitrogen
# Comment :
# code :
# code : MRCC
# method : exFCI,aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/dinitrogen_exFCI_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : Dinitrogen
# Comment :
# code :
# code : MRCC
# method : exFCI,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/ethylene_CC3_aug-cc-pVDZ.dat
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@ -1,6 +1,6 @@
# Molecule : Ethylene
# Comment :
# code :
# code : Dalton
# method : CC3,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/ethylene_CC3_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : Ethylene
# Comment :
# code :
# code : Dalton
# method : CC3,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat
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@ -1,6 +1,6 @@
# Molecule : Ethylene
# Comment :
# code :
# code : MRCC
# method : CCSDTQ,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/ethylene_CCSDT_aug-cc-pVDZ.dat
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@ -1,6 +1,6 @@
# Molecule : Ethylene
# Comment :
# code :
# code : MRCC
# method : CCSDT,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : Ethylene
# Comment :
# code :
# code : MRCC
# method : CCSDT,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

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

2
static/data/abs/ethylene_TBE.dat
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@ -1,6 +1,6 @@
# Molecule : Ethylene
# Comment :
# code :
# code : MRCC
# method : TBE
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/ethylene_exFCI_aug-cc-pVDZ.dat
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@ -1,6 +1,6 @@
# Molecule : Ethylene
# Comment :
# code :
# code : MRCC
# method : exFCI,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : Ethylene
# Comment :
# code :
# code : MRCC
# method : exFCI,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/formaldehyde_CC3_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

2
static/data/abs/formaldehyde_CC3_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

2
static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat
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@ -1,6 +1,6 @@
# Molecule : Formaldehyde
# Comment :
# code :
# code : MRCC
# method : CCSDTQ,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ.dat
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@ -1,6 +1,6 @@
# Molecule : Formaldehyde
# Comment :
# code :
# code : MRCC
# method : CCSDT,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : Formaldehyde
# Comment :
# code :
# code : MRCC
# method : CCSDT,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

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

2
static/data/abs/formaldehyde_TBE.dat
View File

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

2
static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ.dat
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@ -1,6 +1,6 @@
# Molecule : Formaldehyde
# Comment :
# code :
# code : MRCC
# method : exFCI,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : Formaldehyde
# Comment :
# code :
# code : MRCC
# method : exFCI,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/formamide_CC3_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

2
static/data/abs/formamide_CC3_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

2
static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat
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@ -1,6 +1,6 @@
# Molecule : Formamide
# Comment :
# code :
# code : MRCC
# method : CCSDT,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : Formamide
# Comment :
# code :
# code : MRCC
# method : CCSDT,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

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

2
static/data/abs/formamide_TBE.dat
View File

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

2
static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat
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@ -1,6 +1,6 @@
# Molecule : Formamide
# Comment :
# code :
# code : MRCC
# method : exFCI,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

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