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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 | -261.7889828 | -262.1375475 | 0.3485647 | 0.0000000 | 262.1375475 | ||||||
cm-1 | 94.6 | 266.9 | -172.3 | ||||||||
eV | -7123.641 | 0.012 | -7123.629 | -7133.125 | 0.033 | -7133.092 | 9.485 | -0.021 | 9.464 | 0.000 | 7133.125 |