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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 | -94.2432389 | -94.6006794 | 0.3574405 | 0.0000000 | 94.6006794 | ||||||
cm-1 | 8026.7 | 8845.3 | -818.7 | ||||||||
eV | -2564.489 | 0.995 | -2563.494 | -2574.215 | 1.097 | -2573.119 | 9.726 | -0.102 | 9.625 | 0.000 | 2574.215 |