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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 | -5142.2361388 | -5142.6159304 | 0.3797916 | 0.0000000 | 5142.6159304 | ||||||
cm-1 | 179.4 | 159.6 | 19.8 | ||||||||
eV | -139927.361 | 0.022 | -139927.339 | -139937.696 | 0.020 | -139937.676 | 10.335 | 0.002 | 10.337 | 0.000 | 139937.696 |