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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 | -2858.7214423 | -2858.9785511 | 0.2571087 | 0.0000000 | 2858.9785511 | ||||||
| cm-1 | 258.2 | 201.7 | 56.5 | ||||||||
| eV | -77789.767 | 0.032 | -77789.735 | -77796.763 | 0.025 | -77796.738 | 6.996 | 0.007 | 7.003 | 0.000 | 77796.763 |