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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 | -138.4402549 | -138.7691188 | 0.3288639 | 0.0000000 | 138.7691188 | ||||||
cm-1 | 6020.7 | 5509.3 | 511.4 | ||||||||
eV | -3767.151 | 0.746 | -3766.404 | -3776.100 | 0.683 | -3775.417 | 8.949 | 0.063 | 9.012 | 0.000 | 3776.100 |