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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 | -857.7145597 | -858.0637411 | 0.3491814 | 0.0000000 | 858.0637411 | ||||||
cm-1 | 341.7 | 286.5 | 55.3 | ||||||||
eV | -23339.600 | 0.042 | -23339.558 | -23349.102 | 0.036 | -23349.066 | 9.502 | 0.007 | 9.509 | 0.000 | 23349.102 |