Chemistry Reference
In-Depth Information
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Sum of [net charge · exposed atomic surface] products (charge > 0)
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Sum of [net charge · exposed atomic surface] products (weak charge)
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Sum of [net charge · exposed atomic surface] products (charge < 0)
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Sum of [net charge · exposed atomic surface] products (all atoms)
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COSMO area and volume
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Capability to form hydrogen bonds (function #1-#4)
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Donor H-Acceptor H capacity gap
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Heat of formation
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1 − E(homo) gap
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10 + E(lumo) sum
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E(lumo+1) energy
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E(homo−1) energy
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E(lumo) − E(homo) gap
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E(lumo) − E(homo-1) gap
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E(lumo+1) − E(homo) gap
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E(lumo+1) − E(homo-1) gap
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1/[E(lumo) − E(homo)] ratio
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1/[E(lumo) − E(homo-1)] ratio
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1/[E(lumo+1) − E(homo)] ratio
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1/[E(lumo+1) − E(homo-1)] ratio
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Number of double-occupied molecular orbitals
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Molecular orbital maximum bonding and antibonding contribution
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Minimum, average, and maximum free valence of H, C, N, O, F, Cl, Br, I,
S, and P
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Maximum and average atomic electrophilic reaction index for C, N, and O
atoms
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Maximum and average atomic nucleophilic reaction index for C, N, and
O atoms
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Maximum and average atomic one-electron reaction index for C, N, and
O atoms
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Total energy/1000
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Electronic energy/1000
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Core-Core energy/1000
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Flexibility and hardness indices #1 and #2
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Number of fragments
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Average and maximum mass of fragments
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Weight percent of largest molecular fragment
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Variance of mass fragments
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Variance of sum of net charges in fragments
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Number of circuits
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Number of circuits, cyclomatic number gap
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Number of 3-10 and > 10 atoms circuits
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Number of aromatic circuits
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Number of atoms in circuits
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Percentage of atoms in circuits
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Number of atoms in aromatic circuits
