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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 | -129.9886751 | -130.3475418 | 0.3588667 | 0.0000000 | 130.3475418 | ||||||
cm-1 | 2827.1 | 2799.6 | 27.5 | ||||||||
eV | -3537.172 | 0.351 | -3536.821 | -3546.937 | 0.347 | -3546.590 | 9.765 | 0.003 | 9.769 | 0.000 | 3546.937 |