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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 | -75.3186709 | -75.7562886 | 0.4376177 | 0.0000000 | 75.7562886 | ||||||
cm-1 | 672.9 | 902.9 | -230.0 | ||||||||
eV | -2049.525 | 0.083 | -2049.442 | -2061.433 | 0.112 | -2061.322 | 11.908 | -0.029 | 11.880 | 0.000 | 2061.433 |