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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 | -957.8008182 | -958.1044059 | 0.3035877 | 0.0000000 | 958.1044059 | ||||||
cm-1 | 3963.3 | 3558.2 | 405.1 | ||||||||
eV | -26063.086 | 0.491 | -26062.594 | -26071.347 | 0.441 | -26070.906 | 8.261 | 0.050 | 8.311 | 0.000 | 26071.347 |