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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 | -748.3325935 | -748.5912064 | 0.2586129 | 0.0000000 | 748.5912064 | ||||||
cm-1 | 326.9 | 254.9 | 72.0 | ||||||||
eV | -20363.165 | 0.041 | -20363.125 | -20370.203 | 0.032 | -20370.171 | 7.037 | 0.009 | 7.046 | 0.000 | 20370.203 |