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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 | -559.5116264 | -559.9696869 | 0.4580604 | 0.0000000 | 559.9696869 | ||||||
cm-1 | 400.9 | 343.3 | 57.7 | ||||||||
eV | -15225.086 | 0.050 | -15225.036 | -15237.550 | 0.043 | -15237.508 | 12.464 | 0.007 | 12.472 | 0.000 | 15237.550 |