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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 | -1.3746035 | -1.6019464 | 0.2273429 | 0.0000000 | 1.6019464 | ||||||
cm-1 | 96.1 | 8.0 | 88.0 | ||||||||
eV | -37.405 | 0.012 | -37.393 | -43.591 | 0.001 | -43.590 | 6.186 | 0.011 | 6.197 | 0.000 | 43.591 |