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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 | -895.1954976 | -895.5413187 | 0.3458211 | 0.0000000 | 895.5413187 | ||||||
cm-1 | 3673.8 | 3275.0 | 398.9 | ||||||||
eV | -24359.508 | 0.455 | -24359.053 | -24368.919 | 0.406 | -24368.513 | 9.410 | 0.049 | 9.460 | 0.000 | 24368.919 |