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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 | -460.1683508 | -460.6335786 | 0.4652278 | 0.0000000 | 460.6335786 | ||||||
| cm-1 | 1274.4 | 1437.7 | -163.3 | ||||||||
| eV | -12521.818 | 0.158 | -12521.660 | -12534.477 | 0.178 | -12534.299 | 12.659 | -0.020 | 12.639 | 0.000 | 12534.477 |