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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 | -138.6684329 | -138.9975673 | 0.3291344 | 0.0000000 | 138.9975673 | ||||||
cm-1 | 5721.1 | 5226.7 | 494.4 | ||||||||
eV | -3773.360 | 0.709 | -3772.651 | -3782.316 | 0.648 | -3781.668 | 8.956 | 0.061 | 9.017 | 0.000 | 3782.316 |