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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 | -5119.8015800 | -5120.1759604 | 0.3743804 | 0.0000000 | 5120.1759604 | ||||||
cm-1 | 137.7 | 129.4 | 8.3 | ||||||||
eV | -139316.886 | 0.017 | -139316.869 | -139327.073 | 0.016 | -139327.057 | 10.187 | 0.001 | 10.188 | 0.000 | 139327.073 |