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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 | -958.7372937 | -959.0407190 | 0.3034253 | 0.0000000 | 959.0407190 | ||||||
cm-1 | 3724.6 | 3342.9 | 381.7 | ||||||||
eV | -26088.569 | 0.462 | -26088.107 | -26096.825 | 0.414 | -26096.411 | 8.257 | 0.047 | 8.304 | 0.000 | 26096.825 |