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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 | -131.9245977 | -132.2901957 | 0.3655979 | 0.0000000 | 132.2901957 | ||||||
cm-1 | 9605.8 | 9449.2 | 156.6 | ||||||||
eV | -3589.851 | 1.191 | -3588.660 | -3599.799 | 1.172 | -3598.628 | 9.948 | 0.019 | 9.968 | 0.000 | 3599.799 |