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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 | -460.1494060 | -460.6167664 | 0.4673604 | 0.0000000 | 460.6167664 | ||||||
cm-1 | 1260.7 | 1393.7 | -133.0 | ||||||||
eV | -12521.302 | 0.156 | -12521.146 | -12534.020 | 0.173 | -12533.847 | 12.718 | -0.016 | 12.701 | 0.000 | 12534.020 |