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18 lines
1.5 KiB
Plaintext
18 lines
1.5 KiB
Plaintext
# Molecule : Diazomethane
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# Comment :
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# code : MRCC
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# method : TBE(Full),CBS
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# geom : CC3,aug-cc-pVTZ
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# DOI : 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};\pi \rightarrow \pi^\star) 3.13 90.1 _ false
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1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.59 93.8 0.016 false
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1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 91.4 0.210 false
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1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.80 97.7 _ false
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1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.05 98.6 _ false
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1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.40 98.0 _ false
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1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.72 98.5 _ false
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