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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 | -958.4113243 | -958.7194163 | 0.3080920 | 0.0000000 | 958.7194163 | ||||||
cm-1 | 3759.2 | 3352.2 | 407.0 | ||||||||
eV | -26079.698 | 0.466 | -26079.232 | -26088.082 | 0.416 | -26087.666 | 8.384 | 0.050 | 8.434 | 0.000 | 26088.082 |