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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 | -108.8448388 | -109.4052971 | 0.5604582 | 0.0000000 | 109.4052971 | ||||||
| cm-1 | 1121.2 | 1160.3 | -39.1 | ||||||||
| eV | -2961.819 | 0.139 | -2961.680 | -2977.070 | 0.144 | -2976.926 | 15.251 | -0.005 | 15.246 | 0.000 | 2977.070 |