1、目前使用过的 92 种基组Level/Basis ScaleHF/6-31G(d) 0.9135MP2(FULL)/6-31G(d) 0.9646AM1 0.9532 PM3 0.9761 HF/3-21G 0.9207 HF/6-31G(d) 0.9135 HF/6-31+G(d) 0.9163 HF/6-31G(d,p) 0.9181 HF/6-311G(d,p) 0.9248 HF/6-311G(df,p) 0.9247 MP2(FC)/6-31G(d) 0.9670 MP2(FC)/6-31G(d,p) 0.9608 MP2(FC)/6-311G(d,p) 0.9748 QCISD(F
2、C)/6-31G(d) 0.9776 BLYP/6-31G(d) 1.0126 BLYP/6-311G(df,p) 1.0167 BP86/6-31G(d) 1.0108 B3LYP/6-31G(d) 0.9806 B3P86/6-31G(d) 0.9759 B3PW91/6-31G(d) 0.9772 MP2/cc-pVDZ 0.9790MPW1K/6-31+G(d,p) 0.9515MPW1K/MG3S 0.9581MPW1K/MG3 0.9552MPW74/6-311+G(d,p) 0.9147G96LYP80/6-311+G(d,p) 0.9135BPW60/6-311+G(d,p)
3、0.9363MPW76/MG3S 0.9117G96LYP82/MG3S 0.9094BPW63/MG3S 0.9252MC-QCISD/3 0.9940HF/6-31+G(d,p) 0.9173HF/MG3S 0.9210BB1K/6-31+G(d,p) 0.9561BB1K/MG3S 0.9590B1B95/6-31+G(d,p) 0.9735B1B95/MG3S 0.9758BB95/6-31+G(d,p) 1.0139BB95/MG3S 1.0144MC3BB 0.9675MC3MPW 0.9669MP2/6-31+G(d,p) 0.9700MPW3LYP/6-31+G(d,p) 0.
4、9825MPW3LYP/MG3S 0.9846X1B95/6-31+G(d,p) 0.9709X1B95/MG3S 0.9733XB1K/6-31+G(d,p) 0.9549XB1K/MG3S 0.9579MPW1B95/6-31+G(d,p) 0.9721MPW1B95/MG3S 0.9746MPWB1K/6-31+G(d,p) 0.9537MPWB1K/MG3S 0.9567B3LYP/6-31(2df,2p) 0.983PBE1KCIS/MG3 0.9833PBE1KCIS/MG3S 0.9832MPW1B95/MG3 0.9722PW6B95/6-31+G(d,p) 0.9720VSX
5、C/MG3S 0.9885PBE/MG3S 1.0122B98/MG3S 0.9844TPSSh/MG3S 0.9864BLYP/MG3S 1.0156B3LYP/MG3S 0.9853B97-3/MG3S 0.9743M06-L/MG3S 0.9800BMK/MG3S 0.9734PBEh/MG3S 0.9779M05/MG3S 0.9789M05-2X/MG3S 0.9642M06-2X/MG3S 0.9721M06/MG3S 0.9830HF/MG3S 0.9209M06-HF/MG3S 0.9570HFLYP/MG3S 0.9016VSXC/MG3S 1.0014PBE/MG3S 1.0248B98/MG3S 0.9954TPSSh/MG3S 1.0016BLYP/MG3S 1.0307B3LYP/MG3S 0.9983B97-3/MG3S 0.9856M06-L/MG3S 0.9964BMK/MG3S 0.9835PBEh/MG3S 0.9887M05/MG3S 0.9894M05-2X/MG3S 0.9748M06-2X/MG3S 0.9824M06/MG3S 0.9939HF/MG3S 0.9323M06-HF/MG3S 0.9672HFLYP/MG3S 0.9119M08-HX/cc-pVTZ+
