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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 | -93.6941159 | -94.0443372 | 0.3502213 | 0.0000000 | 94.0443372 | ||||||
cm-1 | 7606.8 | 8347.3 | -740.6 | ||||||||
eV | -2549.547 | 0.943 | -2548.603 | -2559.077 | 1.035 | -2558.042 | 9.530 | -0.092 | 9.438 | 0.000 | 2559.077 |