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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 | -76.1827848 | -76.6024683 | 0.4196835 | 0.0000000 | 76.6024683 | ||||||
cm-1 | 3140.9 | 3148.0 | -7.1 | ||||||||
eV | -2073.039 | 0.389 | -2072.650 | -2084.459 | 0.390 | -2084.069 | 11.420 | -0.001 | 11.419 | 0.000 | 2084.459 |