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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 | -128.7653575 | -129.1772826 | 0.4119251 | 0.0000000 | 129.1772826 | ||||||
| cm-1 | 1360.7 | 40.1 | 1320.6 | ||||||||
| eV | -3503.884 | 0.169 | -3503.715 | -3515.093 | 0.005 | -3515.088 | 11.209 | 0.164 | 11.373 | 0.000 | 3515.093 |