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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 | -497.8349818 | -498.1706084 | 0.3356266 | 0.0000000 | 498.1706084 | ||||||
cm-1 | 562.6 | 400.7 | 161.9 | ||||||||
eV | -13546.779 | 0.070 | -13546.709 | -13555.912 | 0.050 | -13555.862 | 9.133 | 0.020 | 9.153 | 0.000 | 13555.912 |