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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 | -477.6401730 | -477.9429790 | 0.3028060 | 0.0000000 | 477.9429790 | ||||||
| cm-1 | 15633.7 | 16018.9 | -385.2 | ||||||||
| eV | -12997.250 | 1.938 | -12995.312 | -13005.490 | 1.986 | -13003.504 | 8.240 | -0.048 | 8.192 | 0.000 | 13005.490 |