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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 | -15.4792807 | -15.8941565 | 0.4148758 | 0.0000000 | 15.8941565 | ||||||
cm-1 | 1691.0 | 2828.9 | -1138.0 | ||||||||
eV | -421.213 | 0.210 | -421.003 | -432.502 | 0.351 | -432.151 | 11.289 | -0.141 | 11.148 | 0.000 | 432.502 |