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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 | -5145.5365660 | -5145.9234994 | 0.3869334 | 0.0000000 | 5145.9234994 | ||||||
cm-1 | 186.0 | 164.2 | 21.8 | ||||||||
eV | -140017.171 | 0.023 | -140017.148 | -140027.700 | 0.020 | -140027.679 | 10.529 | 0.003 | 10.532 | 0.000 | 140027.700 |