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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 | -1416.4691295 | -1416.7491884 | 0.2800589 | 0.0000000 | 1416.7491884 | ||||||
cm-1 | 1871.2 | 1580.9 | 290.2 | ||||||||
eV | -38544.085 | 0.232 | -38543.853 | -38551.706 | 0.196 | -38551.510 | 7.621 | 0.036 | 7.657 | 0.000 | 38551.706 |