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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 | -106.9545568 | -107.3597847 | 0.4052279 | 0.0000000 | 107.3597847 | ||||||
cm-1 | 151.0 | 440.6 | -289.7 | ||||||||
eV | -2910.382 | 0.019 | -2910.363 | -2921.408 | 0.055 | -2921.354 | 11.027 | -0.036 | 10.991 | 0.000 | 2921.408 |