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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 | -94.0320881 | -94.3835027 | 0.3514146 | 0.0000000 | 94.3835027 | ||||||
cm-1 | 7703.5 | 8422.0 | -718.5 | ||||||||
eV | -2558.743 | 0.955 | -2557.788 | -2568.306 | 1.044 | -2567.262 | 9.562 | -0.089 | 9.473 | 0.000 | 2568.306 |