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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 | -953.9959341 | -954.3062338 | 0.3102997 | 0.0000000 | 954.3062338 | ||||||
cm-1 | 3749.9 | 3247.9 | 502.0 | ||||||||
eV | -25959.550 | 0.465 | -25959.085 | -25967.993 | 0.403 | -25967.591 | 8.444 | 0.062 | 8.506 | 0.000 | 25967.993 |