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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 | -547.2502129 | -547.6824799 | 0.4322670 | 0.0000000 | 547.6824799 | ||||||
cm-1 | 2542.4 | 1343.6 | 1198.7 | ||||||||
eV | -14891.436 | 0.315 | -14891.120 | -14903.198 | 0.167 | -14903.032 | 11.763 | 0.149 | 11.911 | 0.000 | 14903.198 |