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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 | -739.2566592 | -739.5573221 | 0.3006630 | 0.0000000 | 739.5573221 | ||||||
cm-1 | 426.6 | 362.0 | 64.6 | ||||||||
eV | -20116.197 | 0.053 | -20116.144 | -20124.378 | 0.045 | -20124.333 | 8.181 | 0.008 | 8.189 | 0.000 | 20124.378 |