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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 | -958.4861073 | -958.7911604 | 0.3050532 | 0.0000000 | 958.7911604 | ||||||
cm-1 | 3707.5 | 3317.5 | 390.0 | ||||||||
eV | -26081.733 | 0.460 | -26081.274 | -26090.034 | 0.411 | -26089.623 | 8.301 | 0.048 | 8.349 | 0.000 | 26090.034 |