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17 lines
1.4 KiB
Plaintext
17 lines
1.4 KiB
Plaintext
# Molecule : Formamide
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# Comment :
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# code :
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# method : experimental,CBS
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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^{\prime\prime} (n \rightarrow \pi^\star) 5.8 _ _ false
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1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.35 _ _ true
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1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.37 _ _ true
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1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.73 _ _ true
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1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.2 _ _ false
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1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 6 _ _ true
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