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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 | -397.8063320 | -398.1619418 | 0.3556098 | -397.7275181 | 0.4344237 | ||||||
cm-1 | 1274.6 | 1309.3 | -34.7 | ||||||||
eV | -10824.861 | 0.158 | -10824.703 | -10834.537 | 0.162 | -10834.375 | 9.677 | -0.004 | 9.672 | -10822.716 | 11.821 |