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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 | -958.7547861 | -959.0501404 | 0.2953543 | 0.0000000 | 959.0501404 | ||||||
cm-1 | 3678.1 | 3300.2 | 377.8 | ||||||||
eV | -26089.045 | 0.456 | -26088.588 | -26097.082 | 0.409 | -26096.672 | 8.037 | 0.047 | 8.084 | 0.000 | 26097.082 |