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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 | -138.1587970 | -138.4694137 | 0.3106167 | 0.0000000 | 138.4694137 | ||||||
cm-1 | 5728.9 | 5254.8 | 474.1 | ||||||||
eV | -3759.492 | 0.710 | -3758.782 | -3767.944 | 0.652 | -3767.293 | 8.452 | 0.059 | 8.511 | 0.000 | 3767.944 |