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15 lines
1.1 KiB
Plaintext
15 lines
1.1 KiB
Plaintext
# Molecule : Nitromethyl
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# Comment :
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# code :
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# method : RO-CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jctc.0c00227
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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 2 B_1 1 2 B_2 _ 2.05 _ _ false
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1 2 B_1 1 2 A_2 _ 2.46 _ _ false
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1 2 B_1 1 2 A_1 _ 2.55 _ _ false
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1 2 B_1 2 2 B_1 _ 5.36 _ _ false
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