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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 | -56.7945252 | -56.9396421 | 0.1451169 | 0.0000000 | 56.9396421 | ||||||
cm-1 | 10467.0 | 8631.1 | 1835.9 | ||||||||
eV | -1545.458 | 1.298 | -1544.160 | -1549.406 | 1.070 | -1548.336 | 3.949 | 0.228 | 4.176 | 0.000 | 1549.406 |