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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 | -138.4174026 | -138.7346181 | 0.3172155 | 0.0000000 | 138.7346181 | ||||||
cm-1 | 5729.1 | 5241.8 | 487.3 | ||||||||
eV | -3766.529 | 0.710 | -3765.819 | -3775.161 | 0.650 | -3774.511 | 8.632 | 0.060 | 8.692 | 0.000 | 3775.161 |