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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 | -5144.6552517 | -5145.0359257 | 0.3806740 | 0.0000000 | 5145.0359257 | ||||||
cm-1 | 163.4 | 147.7 | 15.7 | ||||||||
eV | -139993.189 | 0.020 | -139993.169 | -140003.548 | 0.018 | -140003.529 | 10.359 | 0.002 | 10.361 | 0.000 | 140003.548 |