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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 | -253.5639792 | -253.9743955 | 0.4104163 | 0.0000000 | 253.9743955 | ||||||
| cm-1 | 1568.7 | 1274.7 | 294.0 | ||||||||
| eV | -6899.827 | 0.194 | -6899.632 | -6910.995 | 0.158 | -6910.837 | 11.168 | 0.036 | 11.204 | 0.000 | 6910.995 |