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27 lines
2.8 KiB
Plaintext
27 lines
2.8 KiB
Plaintext
# Molecule : Tetrazine
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# Comment :
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# code :
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# method : CCSD(2),aug-cc-pVTZ
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# geom :
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# set : QUEST#3,2
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# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght 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) 3.01 _ _ false
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1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.22 _ _ false
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1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 5.56 _ _ false
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1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 _ _ false
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1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.18 _ _ false
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1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.11 _ _ false
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1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.87 _ _ false
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1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 7.55 _ _ false
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1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 2.31 _ _ false
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1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.92 _ _ false
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1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 4.54 _ _ false
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1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.85 _ _ true
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1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.96 _ _ false
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1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.51 _ _ false
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1 1 A_g 2 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.62 _ _ false
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1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.94 _ _ false
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