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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 | -958.3478577 | -958.6465418 | 0.2986841 | 0.0000000 | 958.6465418 | ||||||
cm-1 | 3687.1 | 3309.7 | 377.4 | ||||||||
eV | -26077.971 | 0.457 | -26077.514 | -26086.099 | 0.410 | -26085.689 | 8.128 | 0.047 | 8.174 | 0.000 | 26086.099 |