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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 | -130.0970239 | -130.4659131 | 0.3688892 | 0.0000000 | 130.4659131 | ||||||
cm-1 | 2896.6 | 2897.1 | -0.5 | ||||||||
eV | -3540.120 | 0.359 | -3539.761 | -3550.158 | 0.359 | -3549.799 | 10.038 | -0.000 | 10.038 | 0.000 | 3550.158 |