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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 | -958.7973645 | -959.1030975 | 0.3057330 | 0.0000000 | 959.1030975 | ||||||
cm-1 | 3729.7 | 3336.0 | 393.7 | ||||||||
eV | -26090.203 | 0.462 | -26089.741 | -26098.523 | 0.414 | -26098.109 | 8.319 | 0.049 | 8.368 | 0.000 | 26098.523 |