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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 | -17.8728810 | -18.3667948 | 0.4939138 | 0.0000000 | 18.3667948 | ||||||
cm-1 | 973.7 | 922.4 | 51.2 | ||||||||
eV | -486.346 | 0.121 | -486.225 | -499.786 | 0.114 | -499.672 | 13.440 | 0.006 | 13.446 | 0.000 | 499.786 |