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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 | -138.5738227 | -138.9007159 | 0.3268932 | 0.0000000 | 138.9007159 | ||||||
cm-1 | 5767.1 | 5307.5 | 459.6 | ||||||||
eV | -3770.785 | 0.715 | -3770.070 | -3779.681 | 0.658 | -3779.023 | 8.895 | 0.057 | 8.952 | 0.000 | 3779.681 |