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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 | -94.0178085 | -94.3848108 | 0.3670023 | 0.0000000 | 94.3848108 | ||||||
cm-1 | 8268.4 | 8871.3 | -602.8 | ||||||||
eV | -2558.355 | 1.025 | -2557.330 | -2568.341 | 1.100 | -2567.241 | 9.987 | -0.075 | 9.912 | 0.000 | 2568.341 |