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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 | -139.3179223 | -139.7639829 | 0.4460607 | 0.0000000 | 139.7639829 | ||||||
| cm-1 | 6951.3 | 8281.5 | -1330.3 | ||||||||
| eV | -3791.033 | 0.862 | -3790.172 | -3803.171 | 1.027 | -3802.145 | 12.138 | -0.165 | 11.973 | 0.000 | 3803.171 |