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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 | -150.3294074 | -150.7386540 | 0.4092466 | 0.0000000 | 150.7386540 | ||||||
| cm-1 | 2745.4 | 2989.1 | -243.7 | ||||||||
| eV | -4090.671 | 0.340 | -4090.331 | -4101.807 | 0.371 | -4101.437 | 11.136 | -0.030 | 11.106 | 0.000 | 4101.807 |