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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 | -237.4275549 | -237.7301762 | 0.3026212 | 0.0000000 | 237.7301762 | ||||||
cm-1 | 4505.4 | 4104.6 | 400.8 | ||||||||
eV | -6460.732 | 0.559 | -6460.174 | -6468.967 | 0.509 | -6468.458 | 8.235 | 0.050 | 8.284 | 0.000 | 6468.967 |