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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 :
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# method : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#3,1
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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 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.44 88.6 0.005 false
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1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.86 88.5 _ false
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1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.41 86.3 0.028 false
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1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.93 86.7 _ false
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1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.26 86.7 0.005 false
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1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.72 90.3 0.005 false
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1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.87 91.5 0.036 false
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1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.10 96.8 _ false
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1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.55 98.3 _ true
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1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.66 96.5 _ false
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1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.96 97.4 _ false
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