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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 | -94.0361095 | -94.3990492 | 0.3629397 | 0.0000000 | 94.3990492 | ||||||
cm-1 | 7955.7 | 8666.9 | -711.2 | ||||||||
eV | -2558.853 | 0.986 | -2557.866 | -2568.729 | 1.075 | -2567.654 | 9.876 | -0.088 | 9.788 | 0.000 | 2568.729 |