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Add methanimine data
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static/data/abs/methanimine_CC3_aug-cc-pVTZ.dat
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static/data/abs/methanimine_CC3_aug-cc-pVTZ.dat
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# Molecule : Methanimine
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# Comment : Absorption energies of the methanimine molecule
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# code : Dalton
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# method : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Energies (eV)
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####################### ####################### ###############
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# Number Spin Symm Number Spin Symm E_abs
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1 1 A_1 1 1 A'' 5.2
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1 1 A_1 1 3 A'' 4.61
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static/data/abs/methanimine_CCSDTQ_aug-cc-pVDZ.dat
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static/data/abs/methanimine_CCSDTQ_aug-cc-pVDZ.dat
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# Molecule : Methanimine
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# Comment : Absorption energies of the methanimine molecule
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# code : MRCC
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# method : CCSDTQ,aug-cc-pVDZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Energies (eV)
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####################### ####################### ###############
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# Number Spin Symm Number Spin Symm E_abs
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1 1 A_1 1 1 A'' 5.25
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1 1 A_1 1 3 A'' 4.63
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static/data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat
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static/data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat
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# Molecule : Methanimine
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# Comment : Absorption energies of the methanimine molecule
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# code : MRCC
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# method : CCSDT,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Energies (eV)
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####################### ####################### ###############
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# Number Spin Symm Number Spin Symm E_abs
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1 1 A_1 1 1 A'' 5.19
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1 1 A_1 1 3 A'' 4.61
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static/data/abs/methanimine_exFCI_aug-cc-pVDZ.dat
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static/data/abs/methanimine_exFCI_aug-cc-pVDZ.dat
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# Molecule : Methanimine
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# Comment : Absorption energies of the methanimine molecule
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# code : MRCC
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# method : exFCI,aug-cc-pVDZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Energies (eV)
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####################### ####################### ###############
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# Number Spin Symm Number Spin Symm E_abs
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1 1 A_1 1 1 A'' 5.25
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1 1 A_1 1 3 A'' 4.63
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static/data/abs/methanimine_exFCI_aug-cc-pVTZ.dat
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static/data/abs/methanimine_exFCI_aug-cc-pVTZ.dat
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# Molecule : Methanimine
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# Comment : Absorption energies of the methanimine molecule
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# code : MRCC
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# method : exFCI,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Energies (eV)
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####################### ####################### ###############
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# Number Spin Symm Number Spin Symm E_abs
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1 1 A_1 1 1 A'' 5.23
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1 1 A_1 1 3 A'' 4.65
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