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24 lines
1.1 KiB
Plaintext
24 lines
1.1 KiB
Plaintext
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# Molecule : Formaldehyde
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# Comment : Absorption energies of the formaldehyde 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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# Spin Number Symm Spin Number Symm E_abs
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1 1 A_1 1 1 A_2 3.95
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1 1 A_1 1 1 B_2 7.16
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1 1 A_1 2 1 B_2 8.07
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1 1 A_1 2 1 A_1 8.16
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1 1 A_1 2 1 A_2 8.61
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1 1 A_1 1 1 B_1 9.17
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1 1 A_1 3 1 A_1 9.49
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1 1 A_1 1 3 A_2 3.56
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1 1 A_1 1 3 A_1 6.05
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1 1 A_1 1 3 B_2 7.02
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1 1 A_1 2 3 B_2 7.9
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1 1 A_1 2 3 A_1 8.06
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1 1 A_1 1 3 B_1 8.4
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