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24 lines
2.4 KiB
Plaintext
24 lines
2.4 KiB
Plaintext
# Molecule : Formaldehyde
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# Comment :
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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 Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.00 _ _ false
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1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.09 _ _ false
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1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.04 _ _ false
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1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.12 _ _ false
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1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.68 _ _ false
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1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.30 _ _ false
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1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.54 _ _ false
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1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false
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1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.09 _ _ false
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1 1 A_1 1 3 B_2 (n \rightarrow 3s) 6.95 _ _ false
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1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.86 _ _ false
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1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.00 _ _ false
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1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.48 _ _ false
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