Molecule

E₀

(a.u.)

E_ZPE (a.u.)

E₀ + E_ZPE

(a.u.)

E₀ + E_Corr

(a.u.)

E₀ + H_Corr

(a.u.)

E₀ + G_Corr

(a.u.)

H

G

C

S

NAPA-A

−687.62464

0.24178

−687.38286

−687.36815

−687.36720

−687.42672

160.952

124.195

54.414

125.263

H₂O

−76.43483

0.02170

−76.41312

−76.41029

−76.40934

−76.43075

15.401

2.560

6.006

45.056

[NAPA-A(H₂O)₁]

−764.07833

0.26753

−763.81079

−763.79321

−763.79227

−763.85831

178.911

138.057

63.492

138.993

[NAPA-A(H₂O)₂]

−840.53763

0.29381

−840.24382

−840.22386

−840.22291

−840.29362

196.898

153.117

71.969

148.810

[NAPA-A(H₂O)₃]

−916.98901

0.31909

−916.66991

−916.64690

−916.64596

−916.72424

214.672

166.138

81.407

164.756

[NAPA-A(H₂O)₄]

−993.43648

0.34390

−993.09257

−993.06624

−993.06530

−993.15202

232.328

178.500

91.584

182.521