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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 | -184.1227126 | -184.5948337 | 0.4721210 | 0.0000000 | 184.5948337 | ||||||
cm-1 | 1932.4 | 2385.3 | -452.9 | ||||||||
eV | -5010.234 | 0.240 | -5009.994 | -5023.081 | 0.296 | -5022.785 | 12.847 | -0.056 | 12.791 | 0.000 | 5023.081 |