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system name	optimization level	Hide BLYP-D3(BJ) BLYP-D3(BJ)/def2-QZVP noCPBLYP-D3(BJ) BLYP-D3(BJ)/def2-QZVP noCP	Hide CCSD /CBS CPCCSD /CBS CP	Hide CCSD(T) /CBS CPCCSD(T) /CBS CP	Hide MP2 /aDZ CPMP2 /aDZ CP	Hide MP2 /CBS CPMP2 /CBS CP	Hide MP2 /TZ CPMP2 /TZ CP	Hide MP2.5 /CBS CPMP2.5 /CBS CP	Hide MP3 /CBS CPMP3 /CBS CP	Hide PM6-D3H4X /N/A noCPPM6-D3H4X /N/A noCP	Hide SCS-CCSD /CBS CPSCS-CCSD /CBS CP	Hide SCS-MI-CCSD /CBS CPSCS-MI-CCSD /CBS CP	Hide SCS-MI-MP2 /CBS CPSCS-MI-MP2 /CBS CP	Hide SCS-MP2 /CBS CPSCS-MP2 /CBS CP
01 methane ... F2	MP2/cc-pVTZ CP	-0.481	-0.385	-0.491	-0.372	-0.543	-0.251	-0.485	-0.427	0.08	-0.501	-0.515	-0.42	-0.365
02 methane ... Cl2	MP2/cc-pVTZ CP	-1.002	-0.893	-1.079	-0.846	-1.252	-0.722	-1.112	-0.971	-1.38	-1.105	-1.141	-1.043	-0.875
03 methane ... Br2	MP2/cc-pVTZ CP	-1.275	-1.083	-1.3	-1.034	-1.518	-0.952	-1.345	-1.173	-2.14	-1.324	-1.371	-1.28	-1.074
04 methane ... I2	MP2/cc-pVTZ CP	-1.532	-1.126	-1.346	-1.069	-1.561	-0.975	-1.391	-1.221	-2.12	-1.366	-1.416	-1.326	-1.112
05 fluoromethane ... methane	MP2/cc-pVTZ CP	-0.585	-0.616	-0.751	-0.493	-0.697	-0.385	-0.686	-0.674	-0.79	-0.801	-0.813	-0.533	-0.456
06 chloromethane ... methane	MP2/cc-pVTZ CP	-0.854	-0.808	-0.98	-0.739	-1.012	-0.618	-0.947	-0.883	-1.2	-1.047	-1.065	-0.787	-0.673
07 trifluoromethane ... methane	MP2/cc-pVTZ CP	-0.353	-0.541	-0.691	-0.409	-0.605	-0.232	-0.587	-0.568	-0.74	-0.711	-0.722	-0.466	-0.378
08 trichloromethane ... methane	MP2/cc-pVTZ CP	-1.085	-0.914	-1.146	-0.922	-1.284	-0.692	-1.12	-0.955	-1.78	-1.22	-1.24	-0.979	-0.829
09 fluoromethane dimer	MP2/cc-pVTZ CP	-1.166	-1.538	-1.648	-1.315	-1.552	-1.179	-1.561	-1.57	-0.54	-1.622	-1.662	-1.539	-1.362
10 chloromethane dimer	MP2/cc-pVTZ CP	-1.117	-1.168	-1.338	-1.1	-1.439	-0.975	-1.337	-1.234	-1.46	-1.346	-1.385	-1.285	-1.104
11 trifluorobenzenezene ... benzene	MP2/cc-pVTZ CP	-4.895	-3.231	-4.405	-5.854	-6.624	-5.239	-4.842	-3.061	-4.03	-4.441	-4.471	-5.007	-4.518
12 hexafuorobenzenezene ... benzene	MP2/cc-pVTZ CP	-6.551	-4.829	-6.121	-7.59	-8.593	-6.773	-6.573	-4.554	-5.03	-6.144	-6.209	-6.884	-6.197
13 chloromethane ... formaldehyde	MP2/cc-pVTZ CP	-1.027	-0.957	-1.17	-0.832	-1.241	-0.641	-1.124	-1.008	-0.74	-1.18	-1.211	-1.029	-0.876
14 bromomethane ... formaldehyde	MP2/cc-pVTZ CP	-1.564	-1.452	-1.722	-1.394	-1.871	-1.172	-1.691	-1.512	-1.53	-1.729	-1.772	-1.596	-1.401
15 iodomethane ... formaldehyde	MP2/cc-pVTZ CP	-2.562	-2.07	-2.382	-2.018	-2.61	-1.767	-2.38	-2.15	-2.16	-2.343	-2.418	-2.351	-2.059
16 trifluorochloromethane ... formaldehyde	MP2/cc-pVTZ CP	-2.008	-2.031	-2.246	-1.82	-2.304	-1.508	-2.181	-2.057	-1.71	-2.189	-2.268	-2.224	-1.901
17 trifluorobromomethane ... formaldehyde	MP2/cc-pVTZ CP	-2.774	-2.854	-3.103	-2.64	-3.203	-2.277	-3.04	-2.877	-2.7	-3.011	-3.121	-3.145	-2.724
18 trifluoroiodomethane ... formaldehyde	MP2/cc-pVTZ CP	-4.136	-3.805	-4.08	-3.497	-4.228	-3.079	-4.03	-3.832	-4.22	-3.902	-4.071	-4.278	-3.68
19 chlorobenzenezene ... acetone	MP2/cc-pVTZ CP	-1.313	-1.146	-1.489	-1.246	-1.598	-0.948	-1.405	-1.212	-1.28	-1.466	-1.506	-1.279	-1.076
20 bromobenzenezene ... acetone	MP2/cc-pVTZ CP	-2.216	-2.011	-2.426	-2.142	-2.594	-1.812	-2.347	-2.099	-2.54	-2.383	-2.453	-2.238	-1.934
21 iodobenzenezene ... acetone	MP2/cc-pVTZ CP	-3.756	-2.993	-3.46	-3.058	-3.669	-2.678	-3.395	-3.12	-3.39	-3.336	-3.462	-3.385	-2.909
22 chlorobenzenezene ... trimethylamine	MP2/cc-pVTZ CP	-2.345	-1.624	-2.113	-1.937	-2.381	-1.657	-2.002	-1.623	-1.62	-2.059	-2.119	-1.936	-1.625
23 bromobenzenezene ... trimethylamine	MP2/cc-pVTZ CP	-3.997	-3.081	-3.778	-3.616	-4.268	-3.298	-3.662	-3.056	-3.92	-3.693	-3.784	-3.622	-3.171
24 iodobenzenezene ... trimethylamine	MP2/cc-pVTZ CP	-6.724	-4.894	-5.807	-5.584	-6.584	-5.173	-5.734	-4.885	-5.74	-5.629	-5.783	-5.799	-5.135
25 bromobenzenezene ... methanethiol	MP2/cc-pVTZ CP	-2.474	-1.907	-2.316	-2.085	-2.705	-1.819	-2.351	-1.997	-0.69	-2.331	-2.391	-2.26	-1.957
26 iodobenzenezene ... methanethiol	MP2/cc-pVTZ CP	-3.798	-2.592	-3.078	-2.752	-3.596	-2.48	-3.166	-2.736	-3.11	-3.049	-3.144	-3.119	-2.704
27 bromomethane ... benzene	MP2/cc-pVTZ CP	-1.965	-1.361	-1.814	-2.133	-2.698	-1.883	-2.037	-1.376	-2.63	-1.913	-1.919	-1.975	-1.809
28 iodomethane ... benzene	MP2/cc-pVTZ CP	-3.108	-1.963	-2.483	-2.814	-3.551	-2.608	-2.771	-1.991	-3.5	-2.56	-2.589	-2.769	-2.518
29 trifluorobromomethane ... benzene	MP2/cc-pVTZ CP	-3.121	-2.652	-3.11	-3.314	-4.056	-3.062	-3.346	-2.637	-3.65	-3.161	-3.226	-3.453	-3.057
30 trifluoroiodomethane ... benzene	MP2/cc-pVTZ CP	-4.481	-3.382	-3.915	-4.064	-5.039	-3.846	-4.21	-3.381	-5.04	-3.918	-4.021	-4.409	-3.883
31 trifluoromethanol ... water	MP2/cc-pVTZ CP	-9.604	-9.304	-9.669	-8.655	-9.7	-9.235	-9.632	-9.564	-8.52	-9.311	-9.598	-10.04	-8.952
32 trichloromethanol ... water	MP2/cc-pVTZ CP	-10.807	-9.811	-10.405	-9.47	-10.608	-9.909	-10.342	-10.076	-9.69	-9.951	-10.271	-10.789	-9.574
33 HF ... methanol	MP2/cc-pVTZ CP	-9.739	-9.332	-9.593	-8.541	-9.64	-8.61	-9.591	-9.542	-3.65	-9.229	-9.518	-10.095	-9.027
34 HCl ... methanol	MP2/cc-pVTZ CP	-6.437	-5.944	-6.3	-5.974	-6.857	-6.113	-6.525	-6.194	-5.89	-6.031	-6.293	-6.984	-5.982
35 HBr ... methanol	MP2/cc-pVTZ CP	-5.601	-4.966	-5.356	-5.06	-5.961	-5.195	-5.575	-5.189	-5.47	-5.087	-5.344	-6.037	-5.045
36 HI ... methanol	MP2/cc-pVTZ CP	-4.114	-3.599	-3.971	-3.767	-4.519	-3.768	-4.153	-3.786	-5.06	-3.762	-3.971	-4.505	-3.681
37 HF ... methylamine	MP2/cc-pVTZ CP	-15.041	-13.84	-14.318	-13.21	-14.513	-12.759	-14.294	-14.074	-2.9	-13.826	-14.187	-14.908	-13.578
38 HCl ... methylamine	MP2/cc-pVTZ CP	-12.688	-10.648	-11.419	-11.218	-12.803	-11.418	-12.011	-11.219	-8.21	-10.853	-11.338	-12.889	-11.067
39 methanol ... fluoromethane	MP2/cc-pVTZ CP	-3.538	-3.636	-3.893	-3.315	-3.809	-3.151	-3.779	-3.75	0.79	-3.776	-3.889	-3.82	-3.361
40 methanol ... chloromethane	MP2/cc-pVTZ CP	-3.656	-3.457	-3.778	-3.136	-3.889	-3.1	-3.729	-3.57	-2.42	-3.708	-3.816	-3.743	-3.284

Benchmark Energy & Geometry Database