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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 | -138.5787942 | -138.9042415 | 0.3254473 | 0.0000000 | 138.9042415 | ||||||
cm-1 | 5742.3 | 5271.7 | 470.7 | ||||||||
eV | -3770.921 | 0.712 | -3770.209 | -3779.777 | 0.654 | -3779.123 | 8.856 | 0.058 | 8.914 | 0.000 | 3779.777 |