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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 | -173.6847137 | -174.1230361 | 0.4383223 | -173.5475245 | 0.5755115 | ||||||
cm-1 | 601.8 | 527.9 | 73.9 | ||||||||
eV | -4726.201 | 0.075 | -4726.127 | -4738.129 | 0.065 | -4738.063 | 11.927 | 0.009 | 11.937 | -4722.468 | 15.660 |