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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 | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -317.2278186 | -317.6089916 | 0.3811730 | 0.0000000 | 317.6089916 | ||||||
cm-1 | 482.1 | 451.1 | 31.0 | ||||||||
eV | -8632.208 | 0.060 | -8632.148 | -8642.580 | 0.056 | -8642.524 | 10.372 | 0.004 | 10.376 | 0.000 | 8642.580 |