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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 | -895.2741600 | -895.6414038 | 0.3672438 | 0.0000000 | 895.6414038 | ||||||
cm-1 | 3628.5 | 3249.4 | 379.1 | ||||||||
eV | -24361.649 | 0.450 | -24361.199 | -24371.642 | 0.403 | -24371.239 | 9.993 | 0.047 | 10.040 | 0.000 | 24371.642 |