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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 | -55.9057495 | -56.2215541 | 0.3158045 | 0.0000000 | 56.2215541 | ||||||
cm-1 | 6881.1 | 7257.7 | -376.7 | ||||||||
eV | -1521.273 | 0.853 | -1520.420 | -1529.866 | 0.900 | -1528.966 | 8.593 | -0.047 | 8.547 | 0.000 | 1529.866 |