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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 | -299.6847469 | -299.9764282 | 0.2916812 | 0.0000000 | 299.9764282 | ||||||
cm-1 | 397.6 | 343.0 | 54.7 | ||||||||
eV | -8154.837 | 0.049 | -8154.787 | -8162.774 | 0.043 | -8162.731 | 7.937 | 0.007 | 7.944 | 0.000 | 8162.774 |