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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 | -896.2763655 | -896.6350262 | 0.3586607 | 0.0000000 | 896.6350262 | ||||||
cm-1 | 3719.4 | 3207.8 | 511.6 | ||||||||
eV | -24388.920 | 0.461 | -24388.459 | -24398.680 | 0.398 | -24398.282 | 9.760 | 0.063 | 9.823 | 0.000 | 24398.680 |