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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 | -94.2198166 | -94.5841294 | 0.3643128 | 0.0000000 | 94.5841294 | ||||||
cm-1 | 7975.1 | 8793.0 | -817.9 | ||||||||
eV | -2563.852 | 0.989 | -2562.863 | -2573.765 | 1.090 | -2572.675 | 9.913 | -0.101 | 9.812 | 0.000 | 2573.765 |