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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 | -138.7390219 | -139.0689951 | 0.3299731 | 0.0000000 | 139.0689951 | ||||||
cm-1 | 5777.9 | 5256.4 | 521.6 | ||||||||
eV | -3775.281 | 0.716 | -3774.564 | -3784.260 | 0.652 | -3783.608 | 8.979 | 0.065 | 9.044 | 0.000 | 3784.260 |