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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 | -129.8485370 | -130.2072275 | 0.3586905 | 0.0000000 | 130.2072275 | ||||||
cm-1 | 2943.8 | 2932.8 | 11.0 | ||||||||
eV | -3533.358 | 0.365 | -3532.993 | -3543.119 | 0.364 | -3542.755 | 9.760 | 0.001 | 9.762 | 0.000 | 3543.119 |