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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 | -892.0602278 | -892.4394119 | 0.3791842 | 0.0000000 | 892.4394119 | ||||||
cm-1 | 2919.6 | 2369.4 | 550.2 | ||||||||
eV | -24274.193 | 0.362 | -24273.831 | -24284.511 | 0.294 | -24284.218 | 10.318 | 0.068 | 10.386 | 0.000 | 24284.511 |