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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 | -76.5751968 | -76.9767610 | 0.4015642 | 0.0000000 | 76.9767610 | ||||||
| cm-1 | 5274.5 | 5333.9 | -59.5 | ||||||||
| eV | -2083.717 | 0.654 | -2083.063 | -2094.644 | 0.661 | -2093.983 | 10.927 | -0.007 | 10.920 | 0.000 | 2094.644 |