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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 | -341.9805241 | -342.3372451 | 0.3567210 | 0.0000000 | 342.3372451 | ||||||
cm-1 | 2926.9 | 2865.1 | 61.8 | ||||||||
eV | -9305.763 | 0.363 | -9305.400 | -9315.470 | 0.355 | -9315.115 | 9.707 | 0.008 | 9.715 | 0.000 | 9315.470 |