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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 | -954.2923918 | -954.5857540 | 0.2933622 | 0.0000000 | 954.5857540 | ||||||
cm-1 | 3684.2 | 3249.3 | 434.9 | ||||||||
eV | -25967.617 | 0.457 | -25967.160 | -25975.599 | 0.403 | -25975.197 | 7.983 | 0.054 | 8.037 | 0.000 | 25975.599 |