Functional_ LDA(PWC)

Particles
Shape With Dipole Moment(Debye)
Particles

Size
Solvent Hexagonal Cubic Cluster Solvent
Size

Dipole Band gap Dipole Band gap Dipole Band gap

2x2x2 Gases 0.0392 0.776395641 0.0193 0.177581586 0.0135 3.11986853 Gases 2Ao
n-Hexane 0.0735 0.923282768 0.0291 0.178425143 0.0016 3.209856626 n-Hexane
Cyclohexane 0.0686 0.928833894 0.0241 0.178452355 0.0018 3.217176493 Cyclohexane
Dichloromethane 0.0448 1.235587999 0.0236 0.179023794 0.0102 3.341178838 Dichloromethane
Acetonitrile 0.0963 1.356597086 0.0336 0.17913264 0.0124 3.375465201 Acetonitrile
Water 0.0585 1.366583669 0.0349 0.17913264 0.0129 3.381560554 Water
2x2x3 Gases 0.0508 0.718925162 2.7132 0.560037802 0.2147 0.127349348 Gases 3Ao
n-Hexane 0.0565 0.846437777 3.3912 0.564282781 0.2265 0.152955274 n-Hexane
Cyclohexane 0.0588 0.859880208 3.4566 0.564582104 0.2289 0.152873639 Cyclohexane
Dichloromethane 0.0161 1.186689111 5.6856 0.578949729 0.1697 0.145798676 Dichloromethane
Acetonitrile 0.0232 1.32402504 6.7516 0.57963001 0.1845 0.144982334 Acetonitrile
Water 0.0239 1.351590188 6.9346 0.57810617 0.1879 0.14484628 Water
2x2x4 Gases 21.4752 0.280631158 0.2442 0.220847714 7.2258 1.797340116 Gases 4Ao
n-Hexane 29.9187 0.359544215 0.3047 0.226072302 9.9709 1.825966507 n-Hexane
Cyclohexane 30.7850 0.36781648 0.3290 0.226643743 10.2486 1.827898516 Cyclohexane
Dichloromethane 56.3771 0.708312716 0.6131 0.242480777 17.7679 0.182561275 Dichloromethane
Acetonitrile 64.6799 0.955773178 0.6038 0.26278048 21.7743 0.22563692 Acetonitrile
Water 68.0820 1.031883461 0.6353 0.265120661 22.6552 0.235188121 Water
2x2x5 Gases 25.1928 0.982521984 4.0784 0.250236025 3.5013 1.318854875 Gases 5Ao
n-Hexane 34.7981 0.173908051 5.5863 0.260521934 4.3220 1.363454358 n-Hexane
Cyclohexane 35.6872 0.178207452 5.7747 0.261692024 4.3993 1.367481645 Cyclohexane
Dichloromethane 68.4598 0.345666401 11.4957 0.288957846 6.4923 1.437768689 Dichloromethane
Acetonitrile 89.6333 0.499737343 16.9746 0.323543534 7.4676 1.461306545 Acetonitrile
Water 93.3890 0.535520332 18.2447 0.328604854 7.5776 1.470721694 Water
2x2x6 Gases 27.8640 0.315625017 2.1252 0.204085493 4.3369 1.980200717 Gases 6Ao
n-Hexane 39.1726 0.385803215 3.0138 0.203758956 5.3355 2.011929208 n-Hexane
Cyclohexane 40.3214 0.393476829 3.1278 0.204112704 5.4341 2.014459868 Cyclohexane
Dichloromethane 73.4245 0.716067965 6.3896 0.191867575 8.2037 2.06137232 Dichloromethane
Acetonitrile 86.0390 1.011093952 8.7939 0.179595234 9.6744 2.077100508 Acetonitrile
Water 88.0544 1.088972976 9.3898 0.176438711 10.0223 2.08297817 Water