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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 | -2667.9603626 | -2668.4024713 | 0.4421087 | 0.0000000 | 2668.4024713 | ||||||
| cm-1 | 407.9 | 366.1 | 41.8 | ||||||||
| eV | -72598.894 | 0.051 | -72598.843 | -72610.924 | 0.045 | -72610.879 | 12.030 | 0.005 | 12.036 | 0.000 | 72610.924 |