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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 | -111.8009936 | -112.3048377 | 0.5038442 | 0.0000000 | 112.3048377 | ||||||
| cm-1 | 1269.4 | 923.7 | 345.7 | ||||||||
| eV | -3042.260 | 0.157 | -3042.102 | -3055.970 | 0.115 | -3055.856 | 13.710 | 0.043 | 13.753 | 0.000 | 3055.970 |