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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 | -415.5336869 | -415.8225986 | 0.2889118 | 0.0000000 | 415.8225986 | ||||||
cm-1 | 728.4 | 1362.6 | -634.2 | ||||||||
eV | -11307.247 | 0.090 | -11307.156 | -11315.108 | 0.169 | -11314.939 | 7.862 | -0.079 | 7.783 | 0.000 | 11315.108 |