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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 | -75.3908025 | -75.7959833 | 0.4051808 | 0.0000000 | 75.7959833 | ||||||
cm-1 | 637.4 | 922.4 | -285.0 | ||||||||
eV | -2051.488 | 0.079 | -2051.409 | -2062.514 | 0.114 | -2062.399 | 11.026 | -0.035 | 10.990 | 0.000 | 2062.514 |