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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 | -170.0713930 | -170.4939985 | 0.4226055 | 0.0000000 | 170.4939985 | ||||||
cm-1 | 10525.7 | 10533.0 | -7.3 | ||||||||
eV | -4627.878 | 1.305 | -4626.573 | -4639.378 | 1.306 | -4638.072 | 11.500 | -0.001 | 11.499 | 0.000 | 4639.378 |