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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 | -212.4912460 | -212.8261697 | 0.3349237 | 0.0000000 | 212.8261697 | ||||||
cm-1 | 2423.4 | 1815.8 | 607.6 | ||||||||
eV | -5782.181 | 0.300 | -5781.880 | -5791.295 | 0.225 | -5791.069 | 9.114 | 0.075 | 9.189 | 0.000 | 5791.295 |