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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 | -94.2347358 | -94.5994487 | 0.3647128 | 0.0000000 | 94.5994487 | ||||||
cm-1 | 7970.4 | 8790.9 | -820.5 | ||||||||
eV | -2564.258 | 0.988 | -2563.269 | -2574.182 | 1.090 | -2573.092 | 9.924 | -0.102 | 9.823 | 0.000 | 2574.182 |