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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 | -150.4754118 | -150.8871141 | 0.4117023 | 0.0000000 | 150.8871141 | ||||||
cm-1 | 2781.1 | 3029.1 | -247.9 | ||||||||
eV | -4094.644 | 0.345 | -4094.299 | -4105.847 | 0.376 | -4105.472 | 11.203 | -0.031 | 11.172 | 0.000 | 4105.847 |