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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 | -129.8141273 | -130.1856275 | 0.3715002 | 0.0000000 | 130.1856275 | ||||||
cm-1 | 4418.1 | 3020.4 | 1397.7 | ||||||||
eV | -3532.422 | 0.548 | -3531.874 | -3542.531 | 0.374 | -3542.157 | 10.109 | 0.173 | 10.282 | 0.000 | 3542.531 |