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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 | -78.8383603 | -79.1360438 | 0.2976835 | 0.0000000 | 79.1360438 | ||||||
| cm-1 | 12834.7 | 12528.9 | 305.8 | ||||||||
| eV | -2145.301 | 1.591 | -2143.710 | -2153.401 | 1.553 | -2151.848 | 8.100 | 0.038 | 8.138 | 0.000 | 2153.401 |