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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -75.4210974 | -75.8573591 | 0.4362617 | 0.0000000 | 75.8573591 | ||||||
cm-1 | 654.5 | 894.5 | -240.0 | ||||||||
eV | -2052.312 | 0.081 | -2052.231 | -2064.184 | 0.111 | -2064.073 | 11.871 | -0.030 | 11.842 | 0.000 | 2064.184 |