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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 | -298.8607398 | -299.1424434 | 0.2817036 | 0.0000000 | 299.1424434 | ||||||
cm-1 | 394.8 | 334.2 | 60.6 | ||||||||
eV | -8132.414 | 0.049 | -8132.365 | -8140.080 | 0.041 | -8140.038 | 7.666 | 0.008 | 7.673 | 0.000 | 8140.080 |