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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 | -149.5926896 | -150.0261704 | 0.4334808 | 0.0000000 | 150.0261704 | ||||||
| cm-1 | 968.8 | 793.1 | 175.7 | ||||||||
| eV | -4070.624 | 0.120 | -4070.504 | -4082.420 | 0.098 | -4082.321 | 11.796 | 0.022 | 11.817 | 0.000 | 4082.420 |