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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 | -38.6705105 | -39.0461337 | 0.3756232 | 0.0000000 | 39.0461337 | ||||||
| cm-1 | 3515.7 | 3676.8 | -161.1 | ||||||||
| eV | -1052.278 | 0.436 | -1051.842 | -1062.499 | 0.456 | -1062.043 | 10.221 | -0.020 | 10.201 | 0.000 | 1062.499 |