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Table 2 The optimized atomic fragmental volume ( V j ), maximum atomic occupancy ( O i max ), atomic solvation ( S i ), and atomic desolvation ( P i ) parameters in the solvation model including self-solvation effects

From: New solvation free energy function comprising intermolecular solvation and intramolecular self-solvation terms

Atom type Description V j 3) O i max3) S i (kcal/molÅ3) P i (kcal/molÅ3)
C.3_4 sp3 carbon with 4 substituents 6.342 316.5 0.310 −0.905
C.3_3 sp3 carbon with 3 substituents 7.977 321.4 0.302 −1.432
C.3_2 sp3 carbon with 2 substituents 9.365 334.2 0.270 −2.055
C.3_1 sp3 carbon with 1 substituent 11.341 343.0 1.937 −3.095
C.2_3 sp2 carbon with 3 substituents 8.571 322.3 −0.429 −1.397
C.2_2 sp2 carbon with 2 substituents 9.365 338.2 1.914 −2.476
C.2_1 sp2 carbon with 1 substituent 10.952 352.5 −1.381 −3.846
C.1_2 sp carbon with 2 substituents 8.968 325.3 −0.730 −3.201
C.1_1 sp carbon with 1 substituent 17.698 342.8 1.857 −3.286
C.ar_3 aromatic carbon with 3 substituents 7.342 346.9 1.324 −3.095
C.ar_2 aromatic carbon with 2 substituents 9.762 354.2 0.032 −3.787
N.3_3 sp3 nitrogen with 3 substituents 6.587 314.5 −9.680 20.746
N.3_2 sp3 nitrogen with 2 substituents 7.853 327.3 −15.984 19.305
N.3_1 sp3 nitrogen with 1 substituent 10.952 341.5 −16.776 10.095
N.2 sp2 nitrogen 8.275 328.7 −8.079 5.643
N.1 sp nitrogen 10.952 364.3 −8.540 9.968
N.am_3 amidic nitrogen with 3 substituents 6.164 348.2 −10.619 7.286
N.am_2 amidic nitrogen with 2 substituents 8.653 356.2 −12.571 16.220
N.am_1 amidic nitrogen with 1 substituent 11.349 368.3 −20.952 20.048
N.ar aromatic nitrogen 8.243 338.3 −7.937 8.397
N.pl3_3 planar nitrogen with 3 substituents 6.984 321.8 −1.587 5.873
N.pl3_2 planar nitrogen with 2 substituents 8.245 330.6 −14.021 9.143
N.pl3_1 planar nitrogen with 1 substituent 10.556 338.4 −14.571 9.422
O.3_2 sp3 oxygen with 2 substituents 6.532 363.8 −7.831 9.571
O.3_1 sp3 oxygen with 1 substituent 5.397 371.6 −15.089 12.857
O.2 sp2 oxygen 7.833 344.3 −5.032 4.873
S.3 sp3 sulfur 16.896 340.6 −1.905 −2.307
S.2 sp2 sulfur 17.143 348.3 1.190 9.397
S.O sulfoxide sulfur 13.810 345.2 −5.857 1.381
S.O2 sulfone sulfur 11.905 338.2 4.315 3.984
P phosphorine 10.029 330.2 5.286 −17.857
F fluorine 8.454 326.0 1.365 −2.303
Cl chlorine 16.905 326.3 0.435 −2.937
Br bromine 22.460 330.4 0.185 −5.073
H.C hydrogen bonded to carbon 2.714 366.4 −0.476 −6.048
H.N hydrogen bonded to nitrogen 1.786 364.8 4.730 −17.863
H.O hydrogen bonded to oxygen 5.571 362.1 6.524 −22.032