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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 | -129.4430188 | -129.7860697 | 0.3430509 | -129.4348688 | 0.3512009 | ||||||
cm-1 | 2807.4 | 3167.7 | -360.3 | ||||||||
eV | -3522.324 | 0.348 | -3521.976 | -3531.659 | 0.393 | -3531.266 | 9.335 | -0.045 | 9.290 | -3522.102 | 9.557 |