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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 | -3.2823279 | -3.6301972 | 0.3478693 | 0.0000000 | 3.6301972 | ||||||
cm-1 | 2792.4 | 3744.8 | -952.4 | ||||||||
eV | -89.317 | 0.346 | -88.970 | -98.783 | 0.464 | -98.318 | 9.466 | -0.118 | 9.348 | 0.000 | 98.783 |