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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 | -94.0167349 | -94.3830400 | 0.3663051 | 0.0000000 | 94.3830400 | ||||||
cm-1 | 8228.4 | 8808.3 | -579.9 | ||||||||
eV | -2558.325 | 1.020 | -2557.305 | -2568.293 | 1.092 | -2567.201 | 9.968 | -0.072 | 9.896 | 0.000 | 2568.293 |