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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 | -54.7057070 | -55.2091616 | 0.5034546 | 0.0000000 | 55.2091616 | ||||||
cm-1 | 1428.2 | 1555.5 | -127.3 | ||||||||
eV | -1488.618 | 0.177 | -1488.441 | -1502.318 | 0.193 | -1502.125 | 13.700 | -0.016 | 13.684 | 0.000 | 1502.318 |