Надежные энергии атомизации из низкоуровнего расчета методами теории функционала плотности (стр. 2 )

Method	Basis	RMSE_NEW	RMSE_OLD	Delta
HF	aug-cc-pVDZ	22.206	266.579	244.373
HF	cc-pVTZ	15.816	254.702	238.886
HF	jun-cc-pVTZ	16.407	254.712	238.305
HF	aug-cc-pVTZ	16.172	254.453	238.282
HF	6-311+G(2d,2p)	18.894	256.624	237.730
HF	6-31+G(d, p)	20.171	257.103	236.932
HF	6-311++G(3df,3pd)	15.372	251.450	236.078
SVWN	6-311++G(3df,3pd)	11.953	158.572	146.619
SVWN	cc-pVTZ	12.155	155.666	143.511
SVWN	jun-cc-pVTZ	11.933	154.598	142.665
SVWN	aug-cc-pVTZ	11.932	154.547	142.615
SVWN	6-311+G(2d,2p)	12.426	153.731	141.305
SVWN	6-31+G(d, p)	13.522	151.965	138.443
SVWN	aug-cc-pVDZ	14.967	143.056	128.089
LC-BRxKCIS	6-311++G(3df,3pd)	20.247	56.790	36.543
MP2	6-31+G(d, p)	7.730	42.213	34.483
BHHLYP	aug-cc-pVDZ	18.128	51.836	33.708
LC-BRxKCIS	cc-pVTZ	19.820	53.312	33.493
LC-BRxKCIS	aug-cc-pVTZ	20.988	53.404	32.416
LC-BRxKCIS	jun-cc-pVTZ	21.366	52.945	31.578
LC-BRxKCIS	6-311+G(2d,2p)	22.683	51.773	29.090
BHHLYP	6-31+G(d, p)	14.807	43.406	28.599
BHHLYP	cc-pVTZ	10.970	38.078	27.108
BHHLYP	6-311+G(2d,2p)	14.035	40.779	26.744
LC-BRxKCIS	6-31+G(d, p)	24.200	50.867	26.668
BHHLYP	jun-cc-pVTZ	12.045	38.500	26.455
BHHLYP	aug-cc-pVTZ	11.829	38.271	26.443
PBE-D3	6-311++G(3df,3pd)	5.771	31.478	25.707
BHHLYP	6-311++G(3df,3pd)	10.900	35.133	24.234
PBE-D3	aug-cc-pVTZ	5.910	28.785	22.875
PBE-D3	jun-cc-pVTZ	5.957	28.811	22.854
MP2	6-311+G(2d,2p)	7.083	29.672	22.589
PBE-D3	cc-pVTZ	8.002	30.303	22.301
PBE	6-311++G(3df,3pd)	5.634	27.492	21.858
PBE-D3	6-311+G(2d,2p)	6.221	27.830	21.609
PBE-D3	6-31+G(d, p)	7.565	27.505	19.940
PBE	aug-cc-pVTZ	6.056	24.874	18.818
PBE	jun-cc-pVTZ	6.183	24.885	18.702
PBE	cc-pVTZ	7.705	26.350	18.645
PBE	6-311+G(2d,2p)	6.730	23.878	17.148
mPW1LYP	aug-cc-pVDZ	14.079	31.053	16.973
LC-BRxKCIS	aug-cc-pVDZ	26.727	42.286	15.560
PBE	6-31+G(d, p)	8.092	23.546	15.453
BLYP	aug-cc-pVDZ	10.982	24.424	13.441
mPW1LYP	6-31+G(d, p)	10.695	22.281	11.586
PBE-D3	aug-cc-pVDZ	9.551	20.789	11.238
PBE3PBE	6-311++G(3df,3pd)	6.775	17.194	10.419
mPW1LYP	6-311+G(2d,2p)	9.708	19.974	10.266
B3LYP	aug-cc-pVDZ	12.915	23.066	10.151
mPW1LYP	aug-cc-pVTZ	8.133	18.133	10.000
mPW1LYP	jun-cc-pVTZ	8.325	18.200	9.875
tHCTH	aug-cc-pVDZ	9.588	18.950	9.363
tHCTHhyb	aug-cc-pVDZ	10.446	19.587	9.141
mPW1LYP	cc-pVTZ	7.882	17.020	9.138
PBE3PBE	cc-pVTZ	7.036	15.699	8.663
X3LYP	aug-cc-pVDZ	13.366	21.770	8.404
mPW1LYP	6-311++G(3df,3pd)	7.165	14.936	7.772
B98	aug-cc-pVDZ	13.393	21.027	7.633
PBE	aug-cc-pVDZ	10.169	17.752	7.582
M06-2X	aug-cc-pVDZ	9.325	16.728	7.403
PBE3PBE	aug-cc-pVTZ	7.631	14.982	7.351
PBE3PBE	jun-cc-pVTZ	7.810	15.006	7.196
HCTH407	aug-cc-pVDZ	12.004	18.964	6.960
OLYP	aug-cc-pVDZ	11.669	18.242	6.573
M11	aug-cc-pVDZ	11.935	18.472	6.537
N12	6-311++G(3df,3pd)	5.404	11.697	6.293
B3LYP	6-31+G(d, p)	9.567	15.806	6.239
mPW1PW91	aug-cc-pVDZ	13.444	19.399	5.956
BLYP	6-31+G(d, p)	9.792	15.620	5.828
B3LYP-D3	aug-cc-pVDZ	10.535	16.330	5.795
BLYP	6-311+G(2d,2p)	8.886	14.673	5.787
M11-L	aug-cc-pVDZ	10.384	15.863	5.479
PBE0-D3	6-311++G(3df,3pd)	6.458	11.736	5.277
BLYP	aug-cc-pVTZ	8.754	14.019	5.265
PBE3PBE	6-31+G(d, p)	10.552	15.792	5.240
MN12-SX	aug-cc-pVDZ	11.556	16.776	5.220
B972	aug-cc-pVDZ	12.725	17.893	5.168
BLYP	jun-cc-pVTZ	8.848	13.977	5.130
PBE3PBE	6-311+G(2d,2p)	9.334	14.361	5.027
X3LYP	6-31+G(d, p)	9.916	14.713	4.798
B3LYP-D3	6-31+G(d, p)	7.166	11.626	4.460
N12	cc-pVTZ	6.443	10.834	4.391
tHCTH	aug-cc-pVTZ	6.841	11.144	4.303
PBE0-D3	cc-pVTZ	6.617	10.811	4.194
B3PW91	aug-cc-pVDZ	12.221	16.342	4.121
BLYP	6-311++G(3df,3pd)	8.363	12.463	4.100
M06-2X	6-31+G(d, p)	6.820	10.898	4.078
mPW3PBE	6-311++G(3df,3pd)	6.339	10.318	3.979
N12	aug-cc-pVTZ	6.378	10.158	3.780
BMK	aug-cc-pVDZ	12.943	16.705	3.763
B3LYP	6-311+G(2d,2p)	8.905	12.500	3.595
tHCTH	jun-cc-pVTZ	6.951	10.487	3.535
CAM-B3LYP	aug-cc-pVDZ	14.955	18.271	3.316
MN12-SX	6-31+G(d, p)	8.313	11.569	3.256
B3LYP	aug-cc-pVTZ	7.473	10.724	3.250
B3LYP	jun-cc-pVTZ	7.676	10.900	3.224
HCTH407	aug-cc-pVTZ	7.621	10.817	3.196
APFD	6-311++G(3df,3pd)	5.396	8.571	3.175
N12	jun-cc-pVTZ	6.554	9.632	3.078
PBE0-D3	aug-cc-pVTZ	7.301	10.367	3.066
PBE0-D3	jun-cc-pVTZ	7.472	10.421	2.949
HCTH407	6-311+G(2d,2p)	8.442	11.380	2.938
tHCTHhyb	aug-cc-pVTZ	5.821	8.750	2.929
N12	aug-cc-pVDZ	13.093	15.978	2.885
HCTH407	jun-cc-pVTZ	7.749	10.510	2.761
tHCTH	6-311++G(3df,3pd)	6.632	9.234	2.603
tHCTH	6-311+G(2d,2p)	7.102	9.678	2.577
HISSbPBE	aug-cc-pVDZ	18.287	20.839	2.552
B3LYP	cc-pVTZ	7.469	9.989	2.520
HCTH407	6-311++G(3df,3pd)	7.276	9.795	2.519
tHCTHhyb	jun-cc-pVTZ	5.984	8.479	2.495
B98	6-31+G(d, p)	10.506	12.943	2.437
mPW3PBE	cc-pVTZ	6.854	9.265	2.412
tHCTHhyb	6-31+G(d, p)	8.164	10.525	2.361
HCTH407	6-31+G(d, p)	9.288	11.622	2.335
tHCTHhyb	6-311++G(3df,3pd)	4.925	7.211	2.286
BLYP	cc-pVTZ	10.847	13.121	2.274
PBE0-D3	6-31+G(d, p)	10.355	12.614	2.260
X3LYP	6-311+G(2d,2p)	9.148	11.279	2.132
APFD	cc-pVTZ	5.929	8.028	2.098
HSEH1PBE	aug-cc-pVDZ	13.843	15.937	2.094
mPW1PW91	6-31+G(d, p)	11.352	13.407	2.055
tHCTH	6-31+G(d, p)	8.256	10.301	2.045
B97-D3	aug-cc-pVDZ	10.378	12.410	2.032
SOGGA11-X	aug-cc-pVDZ	14.869	16.867	1.998
PBEh1PBE	aug-cc-pVDZ	13.933	15.925	1.992
M06-2X	6-311+G(2d,2p)	5.175	7.156	1.981
M11-L	6-31+G(d, p)	8.932	10.886	1.954
APFD	6-31+G(d, p)	9.183	11.076	1.894
X3LYP	aug-cc-pVTZ	7.621	9.511	1.890
X3LYP	jun-cc-pVTZ	7.817	9.665	1.848
N12	6-311+G(2d,2p)	7.499	9.316	1.817
B3PW91	6-31+G(d, p)	9.754	11.543	1.789
tHCTHhyb	cc-pVTZ	6.314	8.084	1.770
B3LYP-D3	6-311+G(2d,2p)	5.991	7.623	1.631
tHCTH	cc-pVTZ	8.352	9.954	1.602
OLYP	6-31+G(d, p)	10.180	11.745	1.564
APFD	aug-cc-pVTZ	6.175	7.723	1.547
B3LYP-D3	jun-cc-pVTZ	4.915	6.397	1.482
tHCTHhyb	6-311+G(2d,2p)	6.865	8.309	1.444
B3LYP-D3	aug-cc-pVTZ	4.761	6.196	1.435
APFD	jun-cc-pVTZ	6.394	7.794	1.399
TPSS	aug-cc-pVDZ	11.098	12.473	1.375
PBE0-D3	6-311+G(2d,2p)	9.000	10.373	1.374
BMK	6-31+G(d, p)	10.367	11.695	1.328
mPW3PBE	aug-cc-pVTZ	7.453	8.764	1.311
LC-wPBE	aug-cc-pVDZ	16.150	17.420	1.270
X3LYP	cc-pVTZ	7.479	8.744	1.265
B1B95	cc-pVTZ	5.190	6.432	1.241
M11	6-31+G(d, p)	10.329	11.554	1.225
CAM-B3LYP	6-31+G(d, p)	11.758	12.952	1.194
mPW3PBE	jun-cc-pVTZ	7.652	8.828	1.176
TPSS-D3	6-31+G(d, p)	11.177	12.340	1.163
mPW1PW91	cc-pVTZ	7.419	8.512	1.094
HCTH407	cc-pVTZ	8.798	9.887	1.090
APFD	aug-cc-pVDZ	11.795	12.877	1.081
B97-D3	6-31+G(d, p)	9.709	10.789	1.080
M06-2X	jun-cc-pVTZ	4.389	5.443	1.055
PBE0	6-311++G(3df,3pd)	7.635	8.670	1.034
B98	aug-cc-pVTZ	7.712	8.731	1.019
B3LYP	6-311++G(3df,3pd)	6.545	7.541	0.996
B972	aug-cc-pVTZ	7.184	8.157	0.973
B972	cc-pVTZ	6.615	7.553	0.938
M11-L	jun-cc-pVTZ	10.317	11.214	0.898
mPW3PBE	6-31+G(d, p)	10.394	11.270	0.876
M06-2X	aug-cc-pVTZ	4.354	5.229	0.875
B3LYP-D3	6-311++G(3df,3pd)	3.968	4.820	0.851
B98	cc-pVTZ	7.193	8.030	0.837
B98	jun-cc-pVTZ	7.908	8.703	0.795
OLYP	6-311+G(2d,2p)	9.352	10.131	0.779
B972	6-311++G(3df,3pd)	6.039	6.736	0.697
OLYP	aug-cc-pVTZ	8.833	9.515	0.682
PBE0	cc-pVTZ	7.770	8.446	0.676
mPW1PW91	aug-cc-pVTZ	8.234	8.851	0.616
B972	jun-cc-pVTZ	7.409	8.005	0.596
B972	6-31+G(d, p)	10.003	10.566	0.563
mPW1PW91	jun-cc-pVTZ	8.450	8.995	0.545
OLYP	jun-cc-pVTZ	8.914	9.232	0.318
B3LYP-D3	cc-pVTZ	5.649	5.908	0.258
SOGGA11-X	6-31+G(d, p)	12.645	12.903	0.257
HSEH1PBE	6-31+G(d, p)	11.212	11.469	0.257
M06-2X	cc-pVTZ	5.053	5.272	0.219
APFD	6-311+G(2d,2p)	7.818	8.030	0.212
B3PW91	cc-pVTZ	6.544	6.711	0.167
PBEh1PBE	6-31+G(d, p)	11.391	11.535	0.145
mPW1PW91	6-311+G(2d,2p)	9.999	10.110	0.111
MN12-SX	jun-cc-pVTZ	9.338	9.369	0.031
HSEH1PBE	cc-pVTZ	7.602	7.612	0.009
TPSS	6-31+G(d, p)	10.348	10.295	-0.052
PBEh1PBE	cc-pVTZ	7.689	7.611	-0.078
M06-2X	6-311++G(3df,3pd)	4.000	3.920	-0.080
B98	6-311+G(2d,2p)	9.540	9.439	-0.101
PBE0	6-31+G(d, p)	11.632	11.501	-0.131
B3PW91	aug-cc-pVTZ	7.062	6.830	-0.231
PBE0	aug-cc-pVDZ	14.059	13.824	-0.235
B972	6-311+G(2d,2p)	8.968	8.695	-0.273
OLYP	6-311++G(3df,3pd)	8.569	8.277	-0.292
B3PW91	jun-cc-pVTZ	7.296	6.992	-0.304
mPW3PBE	6-311+G(2d,2p)	9.045	8.707	-0.339
HISSbPBE	6-31+G(d, p)	15.982	15.634	-0.348
X3LYP	6-311++G(3df,3pd)	6.674	6.318	-0.357
SOGGA11-X	cc-pVTZ	8.467	8.099	-0.368
PBE0	aug-cc-pVTZ	8.599	8.195	-0.404
HSEH1PBE	6-311++G(3df,3pd)	7.370	6.929	-0.441
B3PW91	6-311++G(3df,3pd)	5.964	5.463	-0.501
PBE0	jun-cc-pVTZ	8.786	8.274	-0.512
MN12-SX	aug-cc-pVTZ	9.899	9.354	-0.545
PBEh1PBE	6-311++G(3df,3pd)	7.471	6.917	-0.554
TPSS-D3	6-311+G(2d,2p)	10.243	9.650	-0.593
HSEH1PBE	aug-cc-pVTZ	8.376	7.650	-0.726
PBE0-D3	aug-cc-pVDZ	12.939	12.187	-0.752
SOGGA11-X	jun-cc-pVTZ	9.297	8.496	-0.801
SOGGA11-X	aug-cc-pVTZ	8.910	8.091	-0.819
HSEH1PBE	jun-cc-pVTZ	8.581	7.751	-0.830
TPSS-D3	6-311++G(3df,3pd)	12.229	11.398	-0.831
PBEh1PBE	aug-cc-pVTZ	8.479	7.645	-0.834
B3PW91	6-311+G(2d,2p)	8.725	7.859	-0.866
mPW1PW91	6-311++G(3df,3pd)	7.120	6.191	-0.930
PBEh1PBE	jun-cc-pVTZ	8.683	7.745	-0.937
mPW3PBE	aug-cc-pVDZ	12.574	11.526	-1.048
B97-D3	6-311+G(2d,2p)	8.570	7.516	-1.054
B98	6-311++G(3df,3pd)	7.003	5.931	-1.072
TPSS-D3	jun-cc-pVTZ	11.284	10.171	-1.113
N12	6-31+G(d, p)	9.349	8.172	-1.177
TPSS-D3	aug-cc-pVTZ	11.339	9.912	-1.426
BMK	cc-pVTZ	6.890	5.382	-1.507
M11	cc-pVTZ	8.006	6.470	-1.536
B97-D3	6-311++G(3df,3pd)	9.350	7.813	-1.536
HSEH1PBE	6-311+G(2d,2p)	10.085	8.455	-1.630
PBEh1PBE	6-311+G(2d,2p)	10.187	8.456	-1.731
PBE0	6-311+G(2d,2p)	10.342	8.604	-1.738
M11-L	cc-pVTZ	12.040	10.278	-1.762
SOGGA11-X	6-311+G(2d,2p)	10.860	8.993	-1.867
LC-wPBE	6-31+G(d, p)	14.368	12.459	-1.909
B97-D3	jun-cc-pVTZ	8.883	6.972	-1.912
BMK	jun-cc-pVTZ	7.325	5.364	-1.961
CAM-B3LYP	cc-pVTZ	8.615	6.588	-2.028
BMK	aug-cc-pVTZ	7.043	4.981	-2.062
BMK	6-311+G(2d,2p)	8.741	6.604	-2.137
MN12-SX	6-311+G(2d,2p)	8.793	6.628	-2.165
CAM-B3LYP	aug-cc-pVTZ	8.975	6.795	-2.179
CAM-B3LYP	jun-cc-pVTZ	9.178	6.943	-2.235
PBE3PBE	aug-cc-pVDZ	13.196	10.918	-2.278
OLYP	cc-pVTZ	10.470	8.180	-2.290
B97-D3	aug-cc-pVTZ	8.907	6.611	-2.296
M06-L	aug-cc-pVDZ	16.866	14.516	-2.350
CAM-B3LYP	6-311+G(2d,2p)	10.667	8.312	-2.354
M11-L	6-311++G(3df,3pd)	9.314	6.953	-2.360
TPSS	6-311+G(2d,2p)	9.277	6.825	-2.452
M11-L	aug-cc-pVTZ	12.265	9.719	-2.546
M11	6-311+G(2d,2p)	9.436	6.844	-2.593
MN12-SX	cc-pVTZ	10.934	8.303	-2.630
M11-L	6-311+G(2d,2p)	9.823	7.170	-2.654
HISSbPBE	cc-pVTZ	12.256	9.595	-2.661
BMK	6-311++G(3df,3pd)	7.286	4.512	-2.774
M11	aug-cc-pVTZ	8.624	5.833	-2.791
M11	jun-cc-pVTZ	9.307	6.442	-2.864
TPSS-D3	aug-cc-pVDZ	12.358	9.334	-3.024
M11	6-311++G(3df,3pd)	7.751	4.710	-3.042
SOGGA11-X	6-311++G(3df,3pd)	8.188	5.134	-3.053
MN12-SX	6-311++G(3df,3pd)	8.698	5.555	-3.143
LC-wPBE	cc-pVTZ	10.225	6.992	-3.233
B97-D3	cc-pVTZ	10.932	7.542	-3.391
TPSS	jun-cc-pVTZ	10.116	6.723	-3.393
CAM-B3LYP	6-311++G(3df,3pd)	8.159	4.617	-3.542
TPSS	aug-cc-pVTZ	10.133	6.512	-3.621
TPSS-D3	cc-pVTZ	14.338	10.708	-3.630
HISSbPBE	jun-cc-pVTZ	13.465	9.658	-3.806
HISSbPBE	aug-cc-pVTZ	13.154	9.313	-3.841
TPSS	6-311++G(3df,3pd)	10.822	6.953	-3.869
HISSbPBE	6-311+G(2d,2p)	15.233	11.205	-4.028
LC-wPBE	aug-cc-pVTZ	10.952	6.910	-4.042
LC-wPBE	jun-cc-pVTZ	11.181	7.029	-4.152
M06-L	6-31+G(d, p)	14.286	9.767	-4.519
LC-wPBE	6-311++G(3df,3pd)	10.211	5.401	-4.810
LC-wPBE	6-311+G(2d,2p)	12.710	7.887	-4.823
M06-L	6-311++G(3df,3pd)	13.456	7.810	-5.646
M06-L	aug-cc-pVTZ	12.923	7.245	-5.679
M06-L	cc-pVTZ	13.618	7.539	-6.079
HISSbPBE	6-311++G(3df,3pd)	12.343	6.251	-6.093
TPSS	cc-pVTZ	13.136	6.861	-6.275
M06-L	6-311+G(2d,2p)	15.011	8.442	-6.569
M06-L	jun-cc-pVTZ	14.082	7.501	-6.581
VSXC	6-31+G(d, p)	21.958	9.267	-12.691
VSXC	aug-cc-pVDZ	27.184	13.897	-13.287
VSXC	cc-pVTZ	18.692	5.147	-13.546
VSXC	6-311++G(3df,3pd)	18.854	4.550	-14.304
VSXC	6-311+G(2d,2p)	21.691	7.262	-14.429
VSXC	aug-cc-pVTZ	20.223	5.777	-14.445
VSXC	jun-cc-pVTZ	20.589	5.758	-14.831

1 Quadratic Configuration Interaction with Singlet, Doublet and Triplet

2 Coupled Cluster with Singlet, Doublet and Triplet

3 B3LYP, PBE0, APFD, mPW3PBE, PBE, OLYP, BLYP, HF, TPSS, SVWN, B98, M06L, M062X, M11, M11L, HCTH407, B972, tHCTH, B97D3, PBE0-D3BJ, B3LYP-D3BJ, PBE-D3BJ, TPSSTPSS-D3BJ, BMK, X3LYP, HISSbPBE, N12, MN12SX, HSEH1PBE, SOGGA11X, BHandHLYP, tHCTHhyb, PBEh1PBE, CAM-B3LYP, LC-wPBE, PBE3PBE, VSXC, B1B95, B3PW91, LC-BRxKCIS, mPW1PW91, mPW1LYP

4 B1B95/6-31+G(d, p), B1B95/6-311+G(2d,2p), B1B95/6-311++G(3df,3pd), B1B95/aug-cc-pVDZ, B1B95/aug-cc-pVTZ, B1B95/jun-cc-pVTZ