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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 | -30.2433867 | -30.5761843 | 0.3327975 | 0.0000000 | 30.5761843 | ||||||
cm-1 | 5715.6 | 5258.2 | 457.3 | ||||||||
eV | -822.964 | 0.709 | -822.256 | -832.020 | 0.652 | -831.368 | 9.056 | 0.057 | 9.113 | 0.000 | 832.020 |