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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 :
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# method : SOS-ADC(2) [TM],aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#1,2
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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 (\mathrm{V};n \rightarrow \pi^\star) 4.09 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.06 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.01 _ _ false
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1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.01 _ _ false
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1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.48 _ _ false
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1 1 A_1 1 1 B_1 (\mathrm{V}) 9.31 _ _ false
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1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.62 _ _ false
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1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.72 _ _ false
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1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.10 _ _ false
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1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 6.97 _ _ false
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1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.90 _ _ false
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1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 7.96 _ _ false
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1 1 A_1 1 3 B_1 (\mathrm{R}) 8.66 _ _ false
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