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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 (Ã…3)

O i max (Ã…3)

S i (kcal/molÃ…3)

P i (kcal/molÃ…3)

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