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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 | -4798.4856186 | -4803.1716256 | 4.6860070 | 0.0000000 | 4803.1716256 | ||||||
cm-1 | 226.1 | 197.2 | 28.8 | ||||||||
eV | -130573.434 | 0.028 | -130573.406 | -130700.947 | 0.024 | -130700.922 | 127.513 | 0.004 | 127.516 | 0.000 | 130700.947 |