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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 | -957.7822075 | -958.0835077 | 0.3013002 | 0.0000000 | 958.0835077 | ||||||
cm-1 | 3699.9 | 3313.2 | 386.7 | ||||||||
eV | -26062.579 | 0.459 | -26062.121 | -26070.778 | 0.411 | -26070.367 | 8.199 | 0.048 | 8.247 | 0.000 | 26070.778 |