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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 | -94.0242505 | -94.3846483 | 0.3603978 | 0.0000000 | 94.3846483 | ||||||
cm-1 | 7741.6 | 8458.3 | -716.7 | ||||||||
eV | -2558.530 | 0.960 | -2557.570 | -2568.337 | 1.049 | -2567.288 | 9.807 | -0.089 | 9.718 | 0.000 | 2568.337 |