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17 lines
760 B
Plaintext
17 lines
760 B
Plaintext
# Molecule : Thioformaldehyde
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# Comment : Absorption energies of the thioformaldehyde 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_2 2.26
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1 1 A_1 1 1 B_2 5.83
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1 1 A_1 2 1 A_1 6.5
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1 1 A_1 1 3 A_2 1.97
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1 1 A_1 1 3 A_1 3.45
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1 1 A_1 1 3 B_2 5.66
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