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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 | -2649.0355645 | -2649.4218264 | 0.3862619 | 0.0000000 | 2649.4218264 | ||||||
cm-1 | 445.1 | 358.7 | 86.4 | ||||||||
eV | -72083.924 | 0.055 | -72083.868 | -72094.434 | 0.044 | -72094.390 | 10.511 | 0.011 | 10.521 | 0.000 | 72094.434 |