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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 | -94.1602963 | -94.5204964 | 0.3602000 | 0.0000000 | 94.5204964 | ||||||
cm-1 | 7681.3 | 8445.7 | -764.4 | ||||||||
eV | -2562.232 | 0.952 | -2561.280 | -2572.034 | 1.047 | -2570.986 | 9.802 | -0.095 | 9.707 | 0.000 | 2572.034 |