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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 | -112.7568589 | -113.2769944 | 0.5201355 | 0.0000000 | 113.2769944 | ||||||
| cm-1 | 1139.6 | 1079.7 | 59.9 | ||||||||
| eV | -3068.270 | 0.141 | -3068.129 | -3082.424 | 0.134 | -3082.290 | 14.154 | 0.007 | 14.161 | 0.000 | 3082.424 |