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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 | -138.4314467 | -138.7569125 | 0.3254659 | 0.0000000 | 138.7569125 | ||||||
cm-1 | 5830.5 | 5348.3 | 482.3 | ||||||||
eV | -3766.911 | 0.723 | -3766.188 | -3775.768 | 0.663 | -3775.105 | 8.856 | 0.060 | 8.916 | 0.000 | 3775.768 |