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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 | -108.0154526 | -108.5382573 | 0.5228047 | 0.0000000 | 108.5382573 | ||||||
cm-1 | 847.1 | 881.5 | -34.4 | ||||||||
eV | -2939.250 | 0.105 | -2939.145 | -2953.476 | 0.109 | -2953.367 | 14.226 | -0.004 | 14.222 | 0.000 | 2953.476 |