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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 | -106.9494243 | -107.3588171 | 0.4093928 | 0.0000000 | 107.3588171 | ||||||
| cm-1 | 159.3 | 461.1 | -301.8 | ||||||||
| eV | -2910.242 | 0.020 | -2910.222 | -2921.382 | 0.057 | -2921.325 | 11.140 | -0.037 | 11.103 | 0.000 | 2921.382 |