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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 | -958.6609160 | -958.9686731 | 0.3077570 | 0.0000000 | 958.9686731 | ||||||
cm-1 | 3696.9 | 3318.4 | 378.5 | ||||||||
eV | -26086.490 | 0.458 | -26086.032 | -26094.865 | 0.411 | -26094.453 | 8.374 | 0.047 | 8.421 | 0.000 | 26094.865 |