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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 | -94.0190738 | -94.3862011 | 0.3671273 | 0.0000000 | 94.3862011 | ||||||
cm-1 | 8267.9 | 8866.4 | -598.6 | ||||||||
eV | -2558.389 | 1.025 | -2557.364 | -2568.379 | 1.099 | -2567.280 | 9.990 | -0.074 | 9.916 | 0.000 | 2568.379 |