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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 | -2150.4573690 | -2150.8753190 | 0.4179500 | 0.0000000 | 2150.8753190 | ||||||
| cm-1 | 430.8 | 558.5 | -127.7 | ||||||||
| eV | -58516.921 | 0.053 | -58516.868 | -58528.294 | 0.069 | -58528.225 | 11.373 | -0.016 | 11.357 | 0.000 | 58528.294 |