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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 : MRCC
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# method : TBE,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jctc.8b00406
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 3.98 91.5 _ false
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1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.23 91.7 0.021 false
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1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.13 92.4 0.037 false
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1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.23 91.9 0.052 false
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1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.67 91.7 _ false
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1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.22 90.8 0.001 false
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1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.43 90.4 0.135 false
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1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.58 98.1 _ false
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1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.06 99.0 _ false
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1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.06 97.1 _ false
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1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.94 97.4 _ false
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1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.10 97.2 _ false
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1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.42 97.9 _ false
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