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17 lines
1.4 KiB
Plaintext
17 lines
1.4 KiB
Plaintext
# Molecule : Difluorodiazirine
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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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# 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 1 A_1 1 1 B_1 _ 3.74 _ 0.002 false
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1 1 A_1 1 1 B_2 _ 8.50 _ 0.026 false
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1 1 A_1 1 1 A_2 _ 7.02 _ _ false
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1 1 A_1 1 3 B_1 _ 3.03 _ _ false
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1 1 A_1 1 3 B_2 _ 5.45 _ _ false
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1 1 A_1 2 3 B_1 _ 5.81 _ _ false
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