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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 | -161.4694767 | -161.8042975 | 0.3348208 | 0.0000000 | 161.8042975 | ||||||
| cm-1 | 1015.2 | 1642.0 | -626.7 | ||||||||
| eV | -4393.808 | 0.126 | -4393.682 | -4402.919 | 0.204 | -4402.715 | 9.111 | -0.078 | 9.033 | 0.000 | 4402.919 |