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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 | -115.3223458 | -115.6238688 | 0.3015230 | 0.0000000 | 115.6238688 | ||||||
cm-1 | 8943.1 | 9058.4 | -115.3 | ||||||||
eV | -3138.081 | 1.109 | -3136.972 | -3146.285 | 1.123 | -3145.162 | 8.205 | -0.014 | 8.191 | 0.000 | 3146.285 |