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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 | -15.3691553 | -15.7677804 | 0.3986251 | -15.3532432 | 0.4145372 | ||||||
cm-1 | 1714.1 | 2675.9 | -961.8 | ||||||||
eV | -418.216 | 0.213 | -418.003 | -429.063 | 0.332 | -428.731 | 10.847 | -0.119 | 10.728 | -417.783 | 11.280 |