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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 | -25.4205921 | -25.7862717 | 0.3656796 | 0.0000000 | 25.7862717 | ||||||
cm-1 | 2940.8 | 3116.6 | -175.7 | ||||||||
eV | -691.729 | 0.365 | -691.365 | -701.680 | 0.386 | -701.294 | 9.951 | -0.022 | 9.929 | 0.000 | 701.680 |