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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 | -212.6420046 | -212.9845465 | 0.3425419 | 0.0000000 | 212.9845465 | ||||||
cm-1 | 2396.5 | 1775.1 | 621.4 | ||||||||
eV | -5786.283 | 0.297 | -5785.986 | -5795.604 | 0.220 | -5795.384 | 9.321 | 0.077 | 9.398 | 0.000 | 5795.604 |