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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 | -48.9598319 | -49.2939681 | 0.3341363 | 0.0000000 | 49.2939681 | ||||||
cm-1 | 212.2 | 505.7 | -293.6 | ||||||||
eV | -1332.265 | 0.026 | -1332.238 | -1341.357 | 0.063 | -1341.294 | 9.092 | -0.036 | 9.056 | 0.000 | 1341.357 |