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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 | -15.4790176 | -15.8986844 | 0.4196668 | 0.0000000 | 15.8986844 | ||||||
cm-1 | 1869.2 | 2729.2 | -860.0 | ||||||||
eV | -421.205 | 0.232 | -420.974 | -432.625 | 0.338 | -432.287 | 11.420 | -0.107 | 11.313 | 0.000 | 432.625 |