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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 | -323.9256382 | -324.4705378 | 0.5448995 | 0.0000000 | 324.4705378 | ||||||
cm-1 | 2155.4 | 2635.8 | -480.3 | ||||||||
eV | -8814.465 | 0.267 | -8814.198 | -8829.292 | 0.327 | -8828.966 | 14.827 | -0.060 | 14.768 | 0.000 | 8829.292 |