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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 | -93.8744951 | -94.2048134 | 0.3303183 | 0.0000000 | 94.2048134 | ||||||
cm-1 | 7799.0 | 8398.8 | -599.7 | ||||||||
eV | -2554.455 | 0.967 | -2553.488 | -2563.443 | 1.041 | -2562.402 | 8.988 | -0.074 | 8.914 | 0.000 | 2563.443 |