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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 | -2165.5727245 | -2165.8256222 | 0.2528978 | 0.0000000 | 2165.8256222 | ||||||
cm-1 | 415.7 | 357.2 | 58.6 | ||||||||
eV | -58928.231 | 0.052 | -58928.179 | -58935.112 | 0.044 | -58935.068 | 6.882 | 0.007 | 6.889 | 0.000 | 58935.112 |