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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 | -476.4866779 | -476.7647330 | 0.2780550 | 0.0000000 | 476.7647330 | ||||||
| cm-1 | 15749.7 | 15928.4 | -178.7 | ||||||||
| eV | -12965.862 | 1.953 | -12963.909 | -12973.428 | 1.975 | -12971.453 | 7.566 | -0.022 | 7.544 | 0.000 | 12973.428 |