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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 | -1670.0400401 | -1670.3349434 | 0.2949033 | 0.0000000 | 1670.3349434 | ||||||
| cm-1 | 1213.7 | 1019.7 | 194.0 | ||||||||
| eV | -45444.101 | 0.150 | -45443.950 | -45452.125 | 0.126 | -45451.999 | 8.025 | 0.024 | 8.049 | 0.000 | 45452.125 |