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Add data for hydrogen chloride absorption

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Mickaël Véril 2019-10-07 18:23:02 +02:00
parent 2a261ad978
commit f5536eaad5
12 changed files with 132 additions and 0 deletions
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11
static/data/abs/hydrogen_chloride_CC3_aug-cc-pVDZ.dat Normal file
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# Molecule : Hydrogen chloride
# Comment : Absorption energies of the hydrogen chloride molecule
# code : Dalton
# method : CC3,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi 7.82

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static/data/abs/hydrogen_chloride_CC3_aug-cc-pVQZ.dat Normal file
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# Molecule : Hydrogen chloride
# Comment : Absorption energies of the hydrogen chloride molecule
# code : Dalton
# method : CC3,aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi 7.89

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static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ.dat Normal file
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# Molecule : Hydrogen chloride
# Comment : Absorption energies of the hydrogen chloride molecule
# code : Dalton
# method : CC3,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi 7.84

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static/data/abs/hydrogen_chloride_CCSDTQP_aug-cc-pVDZ.dat Normal file
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# Molecule : Hydrogen chloride
# Comment : Absorption energies of the hydrogen chloride molecule
# code : MRCC
# method : CCSDTQP,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi 7.82

11
static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVDZ.dat Normal file
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# Molecule : Hydrogen chloride
# Comment : Absorption energies of the hydrogen chloride molecule
# code : MRCC
# method : CCSDTQ,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi 7.82

11
static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVTZ.dat Normal file
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# Molecule : Hydrogen chloride
# Comment : Absorption energies of the hydrogen chloride molecule
# code : MRCC
# method : CCSDTQ,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi 7.84

11
static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVDZ.dat Normal file
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# Molecule : Hydrogen chloride
# Comment : Absorption energies of the hydrogen chloride molecule
# code : MRCC
# method : CCSDT,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi 7.81

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static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVQZ.dat Normal file
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# Molecule : Hydrogen chloride
# Comment : Absorption energies of the hydrogen chloride molecule
# code : MRCC
# method : CCSDT,aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi 7.88

11
static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat Normal file
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# Molecule : Hydrogen chloride
# Comment : Absorption energies of the hydrogen chloride molecule
# code : MRCC
# method : CCSDT,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi 7.83

11
static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVDZ.dat Normal file
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# Molecule : Hydrogen chloride
# Comment : Absorption energies of the hydrogen chloride molecule
# code : MRCC
# method : exFCI,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi 7.82

11
static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVQZ.dat Normal file
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# Molecule : Hydrogen chloride
# Comment : Absorption energies of the hydrogen chloride molecule
# code : MRCC
# method : exFCI,aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi 7.88

11
static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVTZ.dat Normal file
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@ -0,0 +1,11 @@
# Molecule : Hydrogen chloride
# Comment : Absorption energies of the hydrogen chloride molecule
# code : MRCC
# method : exFCI,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi 7.84