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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 | -3.3781953 | -3.7603160 | 0.3821208 | 0.0000000 | 3.7603160 | ||||||
cm-1 | 2901.5 | 3789.7 | -888.2 | ||||||||
eV | -91.925 | 0.360 | -91.566 | -102.323 | 0.470 | -101.854 | 10.398 | -0.110 | 10.288 | 0.000 | 102.323 |