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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 | -137.5362189 | -137.8551698 | 0.3189509 | 0.0000000 | 137.8551698 | ||||||
cm-1 | 5704.8 | 5237.2 | 467.7 | ||||||||
eV | -3742.551 | 0.707 | -3741.844 | -3751.230 | 0.649 | -3750.581 | 8.679 | 0.058 | 8.737 | 0.000 | 3751.230 |