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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 | -75.4097634 | -75.7692238 | 0.3594604 | 0.0000000 | 75.7692238 | ||||||
cm-1 | 635.1 | 666.7 | -31.5 | ||||||||
eV | -2052.004 | 0.079 | -2051.925 | -2061.785 | 0.083 | -2061.703 | 9.781 | -0.004 | 9.778 | 0.000 | 2061.785 |