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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 | -958.7572006 | -959.0539740 | 0.2967734 | 0.0000000 | 959.0539740 | ||||||
cm-1 | 3693.3 | 3300.5 | 392.8 | ||||||||
eV | -26089.110 | 0.458 | -26088.652 | -26097.186 | 0.409 | -26096.777 | 8.076 | 0.049 | 8.124 | 0.000 | 26097.186 |