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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 | -138.4220234 | -138.7374374 | 0.3154140 | 0.0000000 | 138.7374374 | ||||||
cm-1 | 5707.5 | 5217.1 | 490.4 | ||||||||
eV | -3766.655 | 0.708 | -3765.947 | -3775.238 | 0.647 | -3774.591 | 8.583 | 0.061 | 8.644 | 0.000 | 3775.238 |