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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 | -75.4538462 | -75.8396999 | 0.3858537 | 0.0000000 | 75.8396999 | ||||||
cm-1 | 646.6 | 904.5 | -257.9 | ||||||||
eV | -2053.204 | 0.080 | -2053.123 | -2063.703 | 0.112 | -2063.591 | 10.500 | -0.032 | 10.468 | 0.000 | 2063.703 |