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16 lines
1.2 KiB
Plaintext
16 lines
1.2 KiB
Plaintext
# Molecule : Ammonia
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# Comment :
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# code :
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# method : CC3,t-aug-cc-pVQZ(Full)
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# geom :
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# DOI :
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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 (n \rightarrow 3s) 6.61 _ _ false
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1 1 A_1 1 1 E (n \rightarrow 3p) 8.16 _ _ false
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1 1 A_1 1 1 A_1 (n \rightarrow 3p) 8.60 _ _ false
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1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.16 _ _ false
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1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.34 _ _ false
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