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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 | -138.7386104 | -139.0706505 | 0.3320401 | 0.0000000 | 139.0706505 | ||||||
cm-1 | 5730.9 | 5228.6 | 502.3 | ||||||||
eV | -3775.270 | 0.711 | -3774.559 | -3784.305 | 0.648 | -3783.657 | 9.035 | 0.062 | 9.098 | 0.000 | 3784.305 |