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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 | -958.7855351 | -959.0795590 | 0.2940239 | 0.0000000 | 959.0795590 | ||||||
cm-1 | 3665.7 | 3285.3 | 380.4 | ||||||||
eV | -26089.881 | 0.454 | -26089.427 | -26097.882 | 0.407 | -26097.475 | 8.001 | 0.047 | 8.048 | 0.000 | 26097.882 |