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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 | -2847.2591126 | -2847.5205018 | 0.2613892 | 0.0000000 | 2847.5205018 | ||||||
cm-1 | 206.3 | 166.0 | 40.3 | ||||||||
eV | -77477.861 | 0.026 | -77477.835 | -77484.973 | 0.021 | -77484.953 | 7.113 | 0.005 | 7.118 | 0.000 | 77484.973 |