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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 | -895.2800064 | -895.6431635 | 0.3631571 | 0.0000000 | 895.6431635 | ||||||
cm-1 | 3853.8 | 3327.2 | 526.6 | ||||||||
eV | -24361.808 | 0.478 | -24361.330 | -24371.690 | 0.413 | -24371.277 | 9.882 | 0.065 | 9.947 | 0.000 | 24371.690 |