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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 | -499.7186366 | -500.1311612 | 0.4125246 | 0.0000000 | 500.1311612 | ||||||
cm-1 | 6939.5 | 7923.5 | -983.9 | ||||||||
eV | -13598.036 | 0.860 | -13597.175 | -13609.261 | 0.982 | -13608.279 | 11.225 | -0.122 | 11.103 | 0.000 | 13609.261 |