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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 | -243.2669491 | -243.6189889 | 0.3520399 | 0.0000000 | 243.6189889 | ||||||
cm-1 | 2799.6 | 3842.4 | -1042.8 | ||||||||
eV | -6619.630 | 0.347 | -6619.283 | -6629.210 | 0.476 | -6628.733 | 9.579 | -0.129 | 9.450 | 0.000 | 6629.210 |