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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 | -117.4909925 | -117.1891353 | -0.3018572 | 0.0000000 | 117.1891353 | ||||||
cm-1 | 18969.6 | 17117.0 | 1852.5 | ||||||||
eV | -3197.092 | 2.352 | -3194.741 | -3188.879 | 2.122 | -3186.756 | -8.214 | 0.230 | -7.984 | 0.000 | 3188.879 |