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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 | -497.8195378 | -498.1505294 | 0.3309917 | 0.0000000 | 498.1505294 | ||||||
cm-1 | 572.8 | 414.1 | 158.7 | ||||||||
eV | -13546.359 | 0.071 | -13546.288 | -13555.365 | 0.051 | -13555.314 | 9.007 | 0.020 | 9.026 | 0.000 | 13555.365 |