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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 | -15.4946328 | -15.9194644 | 0.4248316 | 0.0000000 | 15.9194644 | ||||||
cm-1 | 1777.5 | 2783.9 | -1006.4 | ||||||||
eV | -421.630 | 0.220 | -421.410 | -433.191 | 0.345 | -432.845 | 11.560 | -0.125 | 11.435 | 0.000 | 433.191 |