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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 | -455.3238147 | -455.7680789 | 0.4442643 | 0.0000000 | 455.7680789 | ||||||
| cm-1 | 1302.0 | 1575.8 | -273.7 | ||||||||
| eV | -12389.991 | 0.161 | -12389.830 | -12402.080 | 0.195 | -12401.885 | 12.089 | -0.034 | 12.055 | 0.000 | 12402.080 |