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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 | -831.1037156 | -831.4897786 | 0.3860630 | 0.0000000 | 831.4897786 | ||||||
cm-1 | 180.4 | 162.8 | 17.6 | ||||||||
eV | -22615.482 | 0.022 | -22615.460 | -22625.988 | 0.020 | -22625.967 | 10.505 | 0.002 | 10.507 | 0.000 | 22625.988 |