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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 | -138.7737966 | -139.1029129 | 0.3291163 | 0.0000000 | 139.1029129 | ||||||
cm-1 | 5718.1 | 5185.3 | 532.8 | ||||||||
eV | -3776.227 | 0.709 | -3775.518 | -3785.183 | 0.643 | -3784.540 | 8.956 | 0.066 | 9.022 | 0.000 | 3785.183 |