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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 | -498.9492415 | -499.3545600 | 0.4053185 | -498.9477856 | 0.4067744 | ||||||
cm-1 | 7422.8 | 8105.1 | -682.3 | ||||||||
eV | -13577.099 | 0.920 | -13576.179 | -13588.129 | 1.005 | -13587.124 | 11.029 | -0.085 | 10.945 | -13577.060 | 11.069 |