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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 | -627.3290974 | -627.6581760 | 0.3290786 | 0.0000000 | 627.6581760 | ||||||
cm-1 | 243.6 | 306.6 | -63.0 | ||||||||
eV | -17070.493 | 0.030 | -17070.463 | -17079.448 | 0.038 | -17079.410 | 8.955 | -0.008 | 8.947 | 0.000 | 17079.448 |