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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 | -75.2952961 | -75.6687629 | 0.3734668 | 0.0000000 | 75.6687629 | ||||||
cm-1 | 651.8 | 913.4 | -261.6 | ||||||||
eV | -2048.889 | 0.081 | -2048.808 | -2059.052 | 0.113 | -2058.939 | 10.163 | -0.032 | 10.130 | 0.000 | 2059.052 |