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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 | -958.5067043 | -958.8076303 | 0.3009260 | 0.0000000 | 958.8076303 | ||||||
cm-1 | 3692.8 | 3331.5 | 361.3 | ||||||||
eV | -26082.294 | 0.458 | -26081.836 | -26090.482 | 0.413 | -26090.069 | 8.189 | 0.045 | 8.233 | 0.000 | 26090.482 |