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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 | -114.7654298 | -115.1664696 | 0.4010398 | 0.0000000 | 115.1664696 | ||||||
| cm-1 | 9840.7 | 10791.3 | -950.6 | ||||||||
| eV | -3122.926 | 1.220 | -3121.706 | -3133.839 | 1.338 | -3132.501 | 10.913 | -0.118 | 10.795 | 0.000 | 3133.839 |