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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 | -958.7524515 | -959.0529586 | 0.3005071 | 0.0000000 | 959.0529586 | ||||||
cm-1 | 3689.8 | 3323.0 | 366.8 | ||||||||
eV | -26088.981 | 0.457 | -26088.524 | -26097.158 | 0.412 | -26096.746 | 8.177 | 0.045 | 8.223 | 0.000 | 26097.158 |