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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 | -958.7914217 | -959.1007634 | 0.3093417 | 0.0000000 | 959.1007634 | ||||||
cm-1 | 3745.9 | 3337.5 | 408.5 | ||||||||
eV | -26090.041 | 0.464 | -26089.577 | -26098.459 | 0.414 | -26098.045 | 8.418 | 0.051 | 8.468 | 0.000 | 26098.459 |