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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 | -476.4787691 | -476.7552398 | 0.2764708 | 0.0000000 | 476.7552398 | ||||||
| cm-1 | 15761.3 | 15967.4 | -206.1 | ||||||||
| eV | -12965.647 | 1.954 | -12963.693 | -12973.170 | 1.980 | -12971.190 | 7.523 | -0.026 | 7.498 | 0.000 | 12973.170 |