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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 | -74.9652656 | -75.3989812 | 0.4337156 | 0.0000000 | 75.3989812 | ||||||
cm-1 | 653.6 | 940.0 | -286.5 | ||||||||
eV | -2039.909 | 0.081 | -2039.828 | -2051.711 | 0.117 | -2051.594 | 11.802 | -0.036 | 11.766 | 0.000 | 2051.711 |