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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 | -115.6061762 | -115.9157810 | 0.3096048 | 0.0000000 | 115.9157810 | ||||||
cm-1 | 9173.9 | 8770.1 | 403.8 | ||||||||
eV | -3145.804 | 1.137 | -3144.667 | -3154.229 | 1.087 | -3153.141 | 8.425 | 0.050 | 8.475 | 0.000 | 3154.229 |