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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 | -299.6639225 | -299.9441895 | 0.2802670 | 0.0000000 | 299.9441895 | ||||||
cm-1 | 374.5 | 312.8 | 61.7 | ||||||||
eV | -8154.270 | 0.046 | -8154.224 | -8161.896 | 0.039 | -8161.858 | 7.626 | 0.008 | 7.634 | 0.000 | 8161.896 |