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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 | -198.9005879 | -199.4559797 | 0.5553919 | 0.0000000 | 199.4559797 | ||||||
cm-1 | 595.4 | 521.2 | 74.2 | ||||||||
eV | -5412.360 | 0.074 | -5412.286 | -5427.473 | 0.065 | -5427.409 | 15.113 | 0.009 | 15.122 | 0.000 | 5427.473 |