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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 | -597.9073474 | -598.1912793 | 0.2839319 | 0.0000000 | 598.1912793 | ||||||
cm-1 | 227.8 | 257.5 | -29.7 | ||||||||
eV | -16269.886 | 0.028 | -16269.858 | -16277.613 | 0.032 | -16277.581 | 7.726 | -0.004 | 7.722 | 0.000 | 16277.613 |