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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 | -68.9975788 | -69.3240618 | 0.3264830 | 0.0000000 | 69.3240618 | ||||||
cm-1 | 472.4 | 458.6 | 13.7 | ||||||||
eV | -1877.520 | 0.059 | -1877.461 | -1886.404 | 0.057 | -1886.347 | 8.884 | 0.002 | 8.886 | 0.000 | 1886.404 |