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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 | -7.7846528 | -8.0697960 | 0.2851431 | 0.0000000 | 8.0697960 | ||||||
cm-1 | 159.7 | 682.0 | -522.3 | ||||||||
eV | -211.831 | 0.020 | -211.811 | -219.590 | 0.085 | -219.506 | 7.759 | -0.065 | 7.694 | 0.000 | 219.590 |