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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 | -75.9463185 | -76.3996320 | 0.4533135 | 0.0000000 | 76.3996320 | ||||||
| cm-1 | 3979.3 | 4519.1 | -539.8 | ||||||||
| eV | -2066.604 | 0.493 | -2066.111 | -2078.940 | 0.560 | -2078.379 | 12.335 | -0.067 | 12.268 | 0.000 | 2078.940 |