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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 | -588.8001508 | -589.1405315 | 0.3403807 | 0.0000000 | 589.1405315 | ||||||
cm-1 | 1999.1 | 1761.8 | 237.3 | ||||||||
eV | -16022.067 | 0.248 | -16021.819 | -16031.329 | 0.218 | -16031.111 | 9.262 | 0.029 | 9.292 | 0.000 | 16031.329 |