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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 | -497.5906591 | -497.9637899 | 0.3731307 | 0.0000000 | 497.9637899 | ||||||
cm-1 | 536.2 | 440.7 | 95.6 | ||||||||
eV | -13540.130 | 0.066 | -13540.064 | -13550.284 | 0.055 | -13550.229 | 10.153 | 0.012 | 10.165 | 0.000 | 13550.284 |