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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 | -138.6595437 | -138.9947702 | 0.3352265 | 0.0000000 | 138.9947702 | ||||||
cm-1 | 5712.8 | 5192.2 | 520.6 | ||||||||
eV | -3773.118 | 0.708 | -3772.410 | -3782.240 | 0.644 | -3781.596 | 9.122 | 0.065 | 9.187 | 0.000 | 3782.240 |