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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 | -243.3644551 | -243.7476639 | 0.3832088 | 0.0000000 | 243.7476639 | ||||||
cm-1 | 2913.7 | 3924.3 | -1010.6 | ||||||||
eV | -6622.284 | 0.361 | -6621.922 | -6632.711 | 0.487 | -6632.225 | 10.428 | -0.125 | 10.302 | 0.000 | 6632.711 |