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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 | -15.4807791 | -15.9016904 | 0.4209113 | 0.0000000 | 15.9016904 | ||||||
cm-1 | 1874.4 | 2741.9 | -867.5 | ||||||||
eV | -421.253 | 0.232 | -421.021 | -432.707 | 0.340 | -432.367 | 11.454 | -0.108 | 11.346 | 0.000 | 432.707 |