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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 | -75.4646752 | -75.8235403 | 0.3588651 | 0.0000000 | 75.8235403 | ||||||
cm-1 | 641.5 | 667.2 | -25.6 | ||||||||
eV | -2053.498 | 0.080 | -2053.419 | -2063.263 | 0.083 | -2063.181 | 9.765 | -0.003 | 9.762 | 0.000 | 2063.263 |