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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 | |||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
| Hartrees | -2733.7624110 | -2734.0779450 | 0.3155340 | -2733.7547926 | 0.3231524 | ||||||
| cm-1 | 79.0 | 146.9 | -67.9 | ||||||||
| eV | -74389.458 | 0.010 | -74389.449 | -74398.044 | 0.018 | -74398.026 | 8.586 | -0.008 | 8.578 | -74389.251 | 8.793 |