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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 | -491.2991386 | -491.6911619 | 0.3920233 | 0.0000000 | 491.6911619 | ||||||
cm-1 | 1608.5 | 1361.0 | 247.5 | ||||||||
eV | -13368.929 | 0.199 | -13368.730 | -13379.597 | 0.169 | -13379.428 | 10.667 | 0.031 | 10.698 | 0.000 | 13379.597 |