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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 | -138.5575038 | -138.8859268 | 0.3284230 | 0.0000000 | 138.8859268 | ||||||
cm-1 | 5731.6 | 5248.4 | 483.2 | ||||||||
eV | -3770.341 | 0.711 | -3769.631 | -3779.278 | 0.651 | -3778.628 | 8.937 | 0.060 | 8.997 | 0.000 | 3779.278 |