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Add methanimine data

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Mickaël Véril 2019-11-18 10:42:51 +01:00
parent 86ba8c5872
commit b8a22cd504
5 changed files with 60 additions and 0 deletions
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static/data/abs/methanimine_CC3_aug-cc-pVTZ.dat Normal file
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# Molecule : Methanimine
# Comment : Absorption energies of the methanimine 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)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A'' 5.2
1 1 A_1 1 3 A'' 4.61

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static/data/abs/methanimine_CCSDTQ_aug-cc-pVDZ.dat Normal file
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# Molecule : Methanimine
# Comment : Absorption energies of the methanimine 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)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A'' 5.25
1 1 A_1 1 3 A'' 4.63

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static/data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat Normal file
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# Molecule : Methanimine
# Comment : Absorption energies of the methanimine 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)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A'' 5.19
1 1 A_1 1 3 A'' 4.61

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static/data/abs/methanimine_exFCI_aug-cc-pVDZ.dat Normal file
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# Molecule : Methanimine
# Comment : Absorption energies of the methanimine 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)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A'' 5.25
1 1 A_1 1 3 A'' 4.63

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static/data/abs/methanimine_exFCI_aug-cc-pVTZ.dat Normal file
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# Molecule : Methanimine
# Comment : Absorption energies of the methanimine 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)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A'' 5.23
1 1 A_1 1 3 A'' 4.65