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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 | -54.7230300 | -55.2220787 | 0.4990488 | 0.0000000 | 55.2220787 | ||||||
cm-1 | 1454.3 | 1588.6 | -134.3 | ||||||||
eV | -1489.089 | 0.180 | -1488.909 | -1502.669 | 0.197 | -1502.472 | 13.580 | -0.017 | 13.563 | 0.000 | 1502.669 |