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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 | -129.8360745 | -130.1940037 | 0.3579293 | 0.0000000 | 130.1940037 | ||||||
cm-1 | 2918.0 | 2977.5 | -59.5 | ||||||||
eV | -3533.019 | 0.362 | -3532.657 | -3542.759 | 0.369 | -3542.390 | 9.740 | -0.007 | 9.732 | 0.000 | 3542.759 |