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22 lines
2.1 KiB
Plaintext
22 lines
2.1 KiB
Plaintext
# Molecule : Cyclopropenone
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# Comment :
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# code : MOLPRO
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# method : NEVPT2,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jctc.9b01216
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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 B_1 (n \rightarrow \pi^\star) 4.04 _ _ false
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1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.85 _ _ false
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1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.51 _ _ false
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1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.82 _ _ false
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1 1 A_1 3 1 B_2 (n \rightarrow 3p) 7.07 _ _ false
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1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.28 _ _ false
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1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.19 _ _ false
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1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.51 _ _ false
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1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.10 _ _ false
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1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.60 _ _ false
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1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 7.16 _ _ false
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