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22 lines
2.1 KiB
Plaintext
22 lines
2.1 KiB
Plaintext
# Molecule : Pyrimidine
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# Comment :
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# code : CFOUR
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# method : CC3,aug-cc-pVQZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#3,0
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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) 4.45 _ _ false
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1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.87 _ _ false
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1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.40 _ _ false
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1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.93 _ _ false
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1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.27 _ _ false
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1 1 A_1 2 1 B_2 (n \rightarrow 3s) 6.76 _ _ false
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1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.86 _ _ false
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1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.11 _ _ false
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1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.56 _ _ false
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1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.67 _ _ false
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1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.96 _ _ false
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