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21 lines
1001 B
Plaintext
21 lines
1001 B
Plaintext
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# Molecule : Carbon monoxide
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# Comment : Absorption energies of the carbon monoxide molecule
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# code : MRCC
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# method : CCSDTQ,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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# Spin Number Symm Spin Number Symm E_abs
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1 1 A_1 1 1 \Pi 8.48
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1 1 A_1 1 1 \Sigma^- 9.93
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1 1 A_1 1 1 \Delta 10.07
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1 1 A_1 1 1 \Sigma^+ 10.96
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1 1 A_1 2 1 \Sigma^+ 11.52
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1 1 A_1 2 1 \Pi 11.72
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1 1 A_1 1 3 \Pi 6.28
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1 1 A_1 1 3 \Sigma^+ 8.44
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1 1 A_1 1 3 \Delta 9.26
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1 1 A_1 2 3 \Sigma^+ 10.48
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