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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 | -184.1700984 | -184.6390821 | 0.4689837 | 0.0000000 | 184.6390821 | ||||||
cm-1 | 1958.2 | 2373.0 | -414.9 | ||||||||
eV | -5011.523 | 0.243 | -5011.280 | -5024.285 | 0.294 | -5023.991 | 12.762 | -0.051 | 12.710 | 0.000 | 5024.285 |