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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 | -243.4307960 | -243.8109997 | 0.3802037 | 0.0000000 | 243.8109997 | ||||||
cm-1 | 3106.8 | 3924.0 | -817.2 | ||||||||
eV | -6624.089 | 0.385 | -6623.704 | -6634.435 | 0.487 | -6633.948 | 10.346 | -0.101 | 10.245 | 0.000 | 6634.435 |