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19 lines
1.7 KiB
Plaintext
19 lines
1.7 KiB
Plaintext
# Molecule : Tetrazine
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# Comment :
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# code :
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# method : CCSD(T)(a)*,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#3,2
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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_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 2.54 _ _ false
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1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.76 _ _ false
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1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 5.11 _ _ false
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1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.30 _ _ false
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1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.65 _ _ false
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1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.63 _ _ false
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1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.34 _ _ false
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1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 7.04 _ _ false
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