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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 | -108.9988541 | -109.5685580 | 0.5697039 | 0.0000000 | 109.5685580 | ||||||
| cm-1 | 1118.8 | 1172.5 | -53.7 | ||||||||
| eV | -2966.010 | 0.139 | -2965.871 | -2981.512 | 0.145 | -2981.367 | 15.502 | -0.007 | 15.496 | 0.000 | 2981.512 |