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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 | -78.1967010 | -78.5728248 | 0.3761238 | 0.0000000 | 78.5728248 | ||||||
cm-1 | 10297.7 | 10740.3 | -442.6 | ||||||||
eV | -2127.840 | 1.277 | -2126.564 | -2138.075 | 1.332 | -2136.744 | 10.235 | -0.055 | 10.180 | 0.000 | 2138.075 |