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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 | -48.9207121 | -49.3851476 | 0.4644355 | 0.0000000 | 49.3851476 | ||||||
cm-1 | 764.7 | 474.1 | 290.6 | ||||||||
eV | -1331.200 | 0.095 | -1331.105 | -1343.838 | 0.059 | -1343.779 | 12.638 | 0.036 | 12.674 | 0.000 | 1343.838 |