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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 | -108.9044076 | -109.4948475 | 0.5904399 | 0.0000000 | 109.4948475 | ||||||
| cm-1 | 1139.0 | 1189.5 | -50.5 | ||||||||
| eV | -2963.440 | 0.141 | -2963.298 | -2979.506 | 0.147 | -2979.359 | 16.067 | -0.006 | 16.060 | 0.000 | 2979.506 |