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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 | -108.8463985 | -109.4112819 | 0.5648834 | 0.0000000 | 109.4112819 | ||||||
cm-1 | 1126.9 | 1165.9 | -39.0 | ||||||||
eV | -2961.861 | 0.140 | -2961.721 | -2977.232 | 0.145 | -2977.088 | 15.371 | -0.005 | 15.366 | 0.000 | 2977.232 |