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30 lines
3.2 KiB
Plaintext
30 lines
3.2 KiB
Plaintext
# Molecule : Tetrazine
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# Comment :
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# code : CFOUR
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# method : CC3,aug-cc-pVTZ
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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 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) 2.46 89.8 0.006 false
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1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.67 87.9 _ false
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1 1 A_g 2 1 A_g (\mathrm{V};double) 6.21 0.7 _ true
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1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 4.91 83.1 _ false
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1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.23 85.4 0.055 false
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1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.46 81.7 _ false
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1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.52 87.7 _ false
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1 1 A_g 1 1 B_{3g} (\mathrm{V};double) 7.62 0.7 _ true
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1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.13 80.2 _ false
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1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.92 85.1 _ false
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1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 1.85 97.1 _ false
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1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.44 96.3 _ false
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1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 4.20 97.0 _ false
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1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.54 98.5 _ true
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1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.52 97.5 _ false
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1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.05 96.4 _ false
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1 1 A_g 2 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.11 96.6 _ false
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1 1 A_g 1 3 B_{3g} (\mathrm{V};double) 7.35 5.7 _ true
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1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.42 96.6 _ false
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