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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 | -78.6372680 | -78.9314860 | 0.2942181 | 0.0000000 | 78.9314860 | ||||||
| cm-1 | 12791.1 | 12458.2 | 332.9 | ||||||||
| eV | -2139.829 | 1.586 | -2138.243 | -2147.835 | 1.545 | -2146.290 | 8.006 | 0.041 | 8.047 | 0.000 | 2147.835 |