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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 | -93.8575089 | -94.1959721 | 0.3384632 | 0.0000000 | 94.1959721 | ||||||
cm-1 | 8424.1 | 8868.2 | -444.1 | ||||||||
eV | -2553.993 | 1.044 | -2552.948 | -2563.203 | 1.100 | -2562.103 | 9.210 | -0.055 | 9.155 | 0.000 | 2563.203 |