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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 | -75.2641031 | -75.7427947 | 0.4786916 | 0.0000000 | 75.7427947 | ||||||
cm-1 | 1494.4 | 1813.0 | -318.6 | ||||||||
eV | -2048.040 | 0.185 | -2047.855 | -2061.066 | 0.225 | -2060.841 | 13.026 | -0.039 | 12.986 | 0.000 | 2061.066 |