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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 | -138.6446063 | -138.9739491 | 0.3293428 | 0.0000000 | 138.9739491 | ||||||
cm-1 | 5686.8 | 5187.8 | 499.0 | ||||||||
eV | -3772.712 | 0.705 | -3772.007 | -3781.673 | 0.643 | -3781.030 | 8.962 | 0.062 | 9.024 | 0.000 | 3781.673 |