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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 | -94.0926018 | -94.4543865 | 0.3617848 | 0.0000000 | 94.4543865 | ||||||
cm-1 | 7691.1 | 8435.5 | -744.5 | ||||||||
eV | -2560.390 | 0.954 | -2559.436 | -2570.235 | 1.046 | -2569.189 | 9.845 | -0.092 | 9.752 | 0.000 | 2570.235 |