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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 | -243.8060794 | -244.1959112 | 0.3898319 | 0.0000000 | 244.1959112 | ||||||
cm-1 | 2844.9 | 3935.0 | -1090.1 | ||||||||
eV | -6634.301 | 0.353 | -6633.948 | -6644.909 | 0.488 | -6644.421 | 10.608 | -0.135 | 10.473 | 0.000 | 6644.909 |