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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 | -78.3410365 | -78.6262087 | 0.2851722 | 0.0000000 | 78.6262087 | ||||||
cm-1 | 12764.5 | 12467.3 | 297.1 | ||||||||
eV | -2131.768 | 1.583 | -2130.185 | -2139.528 | 1.546 | -2137.982 | 7.760 | 0.037 | 7.797 | 0.000 | 2139.528 |