CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D6H	¹A_1G

Energy calculated at MP2/CEP-31G

	hartrees
Energy at 0K	-140.258966
Energy at 298.15K
HF Energy	-138.379342
Nuclear repulsion energy	843.215881

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP2/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3162	3056	0.00
2	A_1g	1583	1529	0.00
3	A_1g	1399	1352	0.00
4	A_1g	1241	1199	0.00
5	A_1g	1017	982	0.00
6	A_1g	461	445	0.00
7	A_1u	854	825	0.00
8	A_1u	427	412	0.00
9	A_2g	3129	3023	0.00
10	A_2g	1549	1497	0.00
11	A_2g	1246	1204	0.00
12	A_2g	847	819	0.00
13	A_2g	544	526	0.00
14	A_2u	787	761	368.96
15	A_2u	317	307	3.83
16	A_2u	136	131	9.41
17	B_1g	745	720	0.00
18	B_1g	158	153	0.00
19	B_1u	3133	3027	0.00
20	B_1u	1550	1498	0.00
21	B_1u	1432	1384	0.00
22	B_1u	1135	1096	0.00
23	B_1u	669	646	0.00
24	B_1u	520	502	0.00
25	B_2g	860	831	0.00
26	B_2g	263	254	0.00
27	B_2g	226i	219i	0.00
28	B_2g	3720i	3594i	0.00
29	B_2u	3159	3053	0.00
30	B_2u	1519	1468	0.00
31	B_2u	1414	1367	0.00
32	B_2u	1217	1176	0.00
33	B_2u	1161	1122	0.00
34	B_2u	463	447	0.00
35	E_1g	861	832	0.00
35	E_1g	861	832	0.00
36	E_1g	775	749	0.00
36	E_1g	775	749	0.00
37	E_1g	410	397	0.00
37	E_1g	410	397	0.00
38	E_1g	279	269	0.00
38	E_1g	279	269	0.00
39	E_1g	543i	525i	0.00
39	E_1g	543i	525i	0.00
40	E_1u	3161	3054	168.34
40	E_1u	3161	3054	168.34
41	E_1u	3130	3024	10.37
41	E_1u	3130	3024	10.37
42	E_1u	1614	1560	4.87
42	E_1u	1614	1560	4.87
43	E_1u	1503	1452	1.35
43	E_1u	1503	1452	1.35
44	E_1u	1443	1395	1.07
44	E_1u	1443	1395	1.07
45	E_1u	1309	1265	22.82
45	E_1u	1309	1265	22.82
46	E_1u	1230	1189	0.68
46	E_1u	1230	1189	0.68
47	E_1u	1143	1105	9.41
47	E_1u	1143	1105	9.41
48	E_1u	784	757	0.31
48	E_1u	784	757	0.31
49	E_1u	755	729	5.60
49	E_1u	755	729	5.60
50	E_1u	368	355	2.83
50	E_1u	368	355	2.83
51	E_2g	3159	3053	0.00
51	E_2g	3159	3053	0.00
52	E_2g	3132	3026	0.00
52	E_2g	3132	3026	0.00
53	E_2g	1630	1575	0.00
53	E_2g	1630	1575	0.00
54	E_2g	1467	1417	0.00
54	E_2g	1467	1417	0.00
55	E_2g	1455	1406	0.00
55	E_2g	1455	1406	0.00
56	E_2g	1409	1362	0.00
56	E_2g	1409	1362	0.00
57	E_2g	1241	1200	0.00
57	E_2g	1241	1200	0.00
58	E_2g	1172	1133	0.00
58	E_2g	1172	1133	0.00
59	E_2g	976	943	0.00
59	E_2g	976	943	0.00
60	E_2g	670	647	0.00
60	E_2g	670	647	0.00
61	E_2g	473	457	0.00
61	E_2g	473	457	0.00
62	E_2g	356	344	0.00
62	E_2g	356	344	0.00
63	E_2u	864	835	0.00
63	E_2u	864	835	0.00
64	E_2u	756	731	0.00
64	E_2u	756	731	0.00
65	E_2u	428	414	0.00
65	E_2u	428	414	0.00
66	E_2u	265	256	0.00
66	E_2u	265	256	0.00
67	E_2u	89	86	0.00
67	E_2u	89	86	0.00
68	E_2u	1696i	1639i	0.00
68	E_2u	1696i	1639i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 53139.2 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 51348.4 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at MP2/CEP-31G

A	B	C
0.01052	0.01052	0.00526

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/CEP-31G

Point Group is D_6h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	1.466
C2	1.269	0.733
C3	1.269	-0.733
C4	0.000	-1.466
C5	-1.269	-0.733
C6	-1.269	0.733
C7	0.000	2.928
C8	2.535	1.464
C9	2.535	-1.464
C10	0.000	-2.928
C11	-2.535	-1.464
C12	-2.535	1.464
C13	1.281	3.638
C14	2.510	2.928
C15	3.791	0.710
C16	3.791	-0.710
C17	2.510	-2.928
C18	1.281	-3.638
C19	-1.281	-3.638
C20	-2.510	-2.928
C21	-3.791	-0.710
C22	-3.791	0.710
C23	-2.510	2.928
C24	-1.281	3.638
H25	1.277	4.739
H26	3.465	3.476
H27	4.743	1.263
H28	4.743	-1.263
H29	3.465	-3.476
H30	1.277	-4.739
H31	-1.277	-4.739
H32	-3.465	-3.476
H33	-4.743	-1.263
H34	-4.743	1.263
H35	-3.465	3.476
H36	-1.277	4.739

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	C11	C12	C13	C14	C15	C16	C17	C18	C19	C20	C21	C22	C23	C24	H25	H26	H27	H28	H29	H30	H31	H32	H33	H34	H35	H36
C1		1.4659	2.5390	2.9318	2.5390	1.4659	1.4617	2.5354	3.8744	4.3935	3.8744	2.5354	2.5215	2.9049	3.8656	4.3707	5.0604	5.2620	5.2620	5.0604	4.3707	3.8656	2.9049	2.5215	3.5136	4.0061	4.7471	5.4720	6.0356	6.3350	6.3350	6.0356	5.4720	4.7471	4.0061	3.5136
C2	1.4659		1.4659	2.5390	2.9318	2.5390	2.5354	1.4617	2.5354	3.8744	4.3935	3.8744	2.9049	2.5215	2.5215	2.9049	3.8656	4.3707	5.0604	5.2620	5.2620	5.0604	4.3707	3.8656	4.0061	3.5136	3.5136	4.0061	4.7471	5.4720	6.0356	6.3350	6.3350	6.0356	5.4720	4.7471
C3	2.5390	1.4659		1.4659	2.5390	2.9318	3.8744	2.5354	1.4617	2.5354	3.8744	4.3935	4.3707	3.8656	2.9049	2.5215	2.5215	2.9049	3.8656	4.3707	5.0604	5.2620	5.2620	5.0604	5.4720	4.7471	4.0061	3.5136	3.5136	4.0061	4.7471	5.4720	6.0356	6.3350	6.3350	6.0356
C4	2.9318	2.5390	1.4659		1.4659	2.5390	4.3935	3.8744	2.5354	1.4617	2.5354	3.8744	5.2620	5.0604	4.3707	3.8656	2.9049	2.5215	2.5215	2.9049	3.8656	4.3707	5.0604	5.2620	6.3350	6.0356	5.4720	4.7471	4.0061	3.5136	3.5136	4.0061	4.7471	5.4720	6.0356	6.3350
C5	2.5390	2.9318	2.5390	1.4659		1.4659	3.8744	4.3935	3.8744	2.5354	1.4617	2.5354	5.0604	5.2620	5.2620	5.0604	4.3707	3.8656	2.9049	2.5215	2.5215	2.9049	3.8656	4.3707	6.0356	6.3350	6.3350	6.0356	5.4720	4.7471	4.0061	3.5136	3.5136	4.0061	4.7471	5.4720
C6	1.4659	2.5390	2.9318	2.5390	1.4659		2.5354	3.8744	4.3935	3.8744	2.5354	1.4617	3.8656	4.3707	5.0604	5.2620	5.2620	5.0604	4.3707	3.8656	2.9049	2.5215	2.5215	2.9049	4.7471	5.4720	6.0356	6.3350	6.3350	6.0356	5.4720	4.7471	4.0061	3.5136	3.5136	4.0061
C7	1.4617	2.5354	3.8744	4.3935	3.8744	2.5354		2.9276	5.0708	5.8552	5.0708	2.9276	1.4646	2.5100	4.3921	5.2536	6.3710	6.6892	6.6892	6.3710	5.2536	4.3921	2.5100	1.4646	2.2165	3.5085	5.0264	6.3291	7.2810	7.7723	7.7723	7.2810	6.3291	5.0264	3.5085	2.2165
C8	2.5354	1.4617	2.5354	3.8744	4.3935	3.8744	2.9276		2.9276	5.0708	5.8552	5.0708	2.5100	1.4646	1.4646	2.5100	4.3921	5.2536	6.3710	6.6892	6.6892	6.3710	5.2536	4.3921	3.5085	2.2165	2.2165	3.5085	5.0264	6.3291	7.2810	7.7723	7.7723	7.2810	6.3291	5.0264
C9	3.8744	2.5354	1.4617	2.5354	3.8744	4.3935	5.0708	2.9276		2.9276	5.0708	5.8552	5.2536	4.3921	2.5100	1.4646	1.4646	2.5100	4.3921	5.2536	6.3710	6.6892	6.6892	6.3710	6.3291	5.0264	3.5085	2.2165	2.2165	3.5085	5.0264	6.3291	7.2810	7.7723	7.7723	7.2810
C10	4.3935	3.8744	2.5354	1.4617	2.5354	3.8744	5.8552	5.0708	2.9276		2.9276	5.0708	6.6892	6.3710	5.2536	4.3921	2.5100	1.4646	1.4646	2.5100	4.3921	5.2536	6.3710	6.6892	7.7723	7.2810	6.3291	5.0264	3.5085	2.2165	2.2165	3.5085	5.0264	6.3291	7.2810	7.7723
C11	3.8744	4.3935	3.8744	2.5354	1.4617	2.5354	5.0708	5.8552	5.0708	2.9276		2.9276	6.3710	6.6892	6.6892	6.3710	5.2536	4.3921	2.5100	1.4646	1.4646	2.5100	4.3921	5.2536	7.2810	7.7723	7.7723	7.2810	6.3291	5.0264	3.5085	2.2165	2.2165	3.5085	5.0264	6.3291
C12	2.5354	3.8744	4.3935	3.8744	2.5354	1.4617	2.9276	5.0708	5.8552	5.0708	2.9276		4.3921	5.2536	6.3710	6.6892	6.6892	6.3710	5.2536	4.3921	2.5100	1.4646	1.4646	2.5100	5.0264	6.3291	7.2810	7.7723	7.7723	7.2810	6.3291	5.0264	3.5085	2.2165	2.2165	3.5085
C13	2.5215	2.9049	4.3707	5.2620	5.0604	3.8656	1.4646	2.5100	5.2536	6.6892	6.3710	4.3921		1.4192	3.8567	5.0199	6.6800	7.2756	7.7134	7.5817	6.6800	5.8564	3.8567	2.5618	1.1012	2.1905	4.1980	6.0004	7.4414	8.3768	8.7588	8.5516	7.7656	6.4748	4.7491	2.7852
C14	2.9049	2.5215	3.8656	5.0604	5.2620	4.3707	2.5100	1.4646	4.3921	6.3710	6.6892	5.2536	1.4192		2.5618	3.8567	5.8564	6.6800	7.5817	7.7134	7.2756	6.6800	5.0199	3.8567	2.1905	1.1012	2.7852	4.7491	6.4748	7.7656	8.5516	8.7588	8.3768	7.4414	6.0004	4.1980
C15	3.8656	2.5215	2.9049	4.3707	5.2620	5.0604	4.3921	1.4646	2.5100	5.2536	6.6892	6.3710	3.8567	2.5618		1.4192	3.8567	5.0199	6.6800	7.2756	7.7134	7.5817	6.6800	5.8564	4.7491	2.7852	1.1012	2.1905	4.1980	6.0004	7.4414	8.3768	8.7588	8.5516	7.7656	6.4748
C16	4.3707	2.9049	2.5215	3.8656	5.0604	5.2620	5.2536	2.5100	1.4646	4.3921	6.3710	6.6892	5.0199	3.8567	1.4192		2.5618	3.8567	5.8564	6.6800	7.5817	7.7134	7.2756	6.6800	6.0004	4.1980	2.1905	1.1012	2.7852	4.7491	6.4748	7.7656	8.5516	8.7588	8.3768	7.4414
C17	5.0604	3.8656	2.5215	2.9049	4.3707	5.2620	6.3710	4.3921	1.4646	2.5100	5.2536	6.6892	6.6800	5.8564	3.8567	2.5618		1.4192	3.8567	5.0199	6.6800	7.2756	7.7134	7.5817	7.7656	6.4748	4.7491	2.7852	1.1012	2.1905	4.1980	6.0004	7.4414	8.3768	8.7588	8.5516
C18	5.2620	4.3707	2.9049	2.5215	3.8656	5.0604	6.6892	5.2536	2.5100	1.4646	4.3921	6.3710	7.2756	6.6800	5.0199	3.8567	1.4192		2.5618	3.8567	5.8564	6.6800	7.5817	7.7134	8.3768	7.4414	6.0004	4.1980	2.1905	1.1012	2.7852	4.7491	6.4748	7.7656	8.5516	8.7588
C19	5.2620	5.0604	3.8656	2.5215	2.9049	4.3707	6.6892	6.3710	4.3921	1.4646	2.5100	5.2536	7.7134	7.5817	6.6800	5.8564	3.8567	2.5618		1.4192	3.8567	5.0199	6.6800	7.2756	8.7588	8.5516	7.7656	6.4748	4.7491	2.7852	1.1012	2.1905	4.1980	6.0004	7.4414	8.3768
C20	5.0604	5.2620	4.3707	2.9049	2.5215	3.8656	6.3710	6.6892	5.2536	2.5100	1.4646	4.3921	7.5817	7.7134	7.2756	6.6800	5.0199	3.8567	1.4192		2.5618	3.8567	5.8564	6.6800	8.5516	8.7588	8.3768	7.4414	6.0004	4.1980	2.1905	1.1012	2.7852	4.7491	6.4748	7.7656
C21	4.3707	5.2620	5.0604	3.8656	2.5215	2.9049	5.2536	6.6892	6.3710	4.3921	1.4646	2.5100	6.6800	7.2756	7.7134	7.5817	6.6800	5.8564	3.8567	2.5618		1.4192	3.8567	5.0199	7.4414	8.3768	8.7588	8.5516	7.7656	6.4748	4.7491	2.7852	1.1012	2.1905	4.1980	6.0004
C22	3.8656	5.0604	5.2620	4.3707	2.9049	2.5215	4.3921	6.3710	6.6892	5.2536	2.5100	1.4646	5.8564	6.6800	7.5817	7.7134	7.2756	6.6800	5.0199	3.8567	1.4192		2.5618	3.8567	6.4748	7.7656	8.5516	8.7588	8.3768	7.4414	6.0004	4.1980	2.1905	1.1012	2.7852	4.7491
C23	2.9049	4.3707	5.2620	5.0604	3.8656	2.5215	2.5100	5.2536	6.6892	6.3710	4.3921	1.4646	3.8567	5.0199	6.6800	7.2756	7.7134	7.5817	6.6800	5.8564	3.8567	2.5618		1.4192	4.1980	6.0004	7.4414	8.3768	8.7588	8.5516	7.7656	6.4748	4.7491	2.7852	1.1012	2.1905
C24	2.5215	3.8656	5.0604	5.2620	4.3707	2.9049	1.4646	4.3921	6.3710	6.6892	5.2536	2.5100	2.5618	3.8567	5.8564	6.6800	7.5817	7.7134	7.2756	6.6800	5.0199	3.8567	1.4192		2.7852	4.7491	6.4748	7.7656	8.5516	8.7588	8.3768	7.4414	6.0004	4.1980	2.1905	1.1012
H25	3.5136	4.0061	5.4720	6.3350	6.0356	4.7471	2.2165	3.5085	6.3291	7.7723	7.2810	5.0264	1.1012	2.1905	4.7491	6.0004	7.7656	8.3768	8.7588	8.5516	7.4414	6.4748	4.1980	2.7852		2.5265	4.9082	6.9308	8.5012	9.4780	9.8163	9.4856	8.5012	6.9515	4.9082	2.5548
H26	4.0061	3.5136	4.7471	6.0356	6.3350	5.4720	3.5085	2.2165	5.0264	7.2810	7.7723	6.3291	2.1905	1.1012	2.7852	4.1980	6.4748	7.4414	8.5516	8.7588	8.3768	7.7656	6.0004	4.7491	2.5265		2.5548	4.9082	6.9516	8.5012	9.4856	9.8163	9.4780	8.5012	6.9308	4.9082
H27	4.7471	3.5136	4.0061	5.4720	6.3350	6.0356	5.0264	2.2165	3.5085	6.3291	7.7723	7.2810	4.1980	2.7852	1.1012	2.1905	4.7491	6.0004	7.7656	8.3768	8.7588	8.5516	7.4414	6.4748	4.9082	2.5548		2.5265	4.9082	6.9308	8.5012	9.4780	9.8163	9.4856	8.5012	6.9515
H28	5.4720	4.0061	3.5136	4.7471	6.0356	6.3350	6.3291	3.5085	2.2165	5.0264	7.2810	7.7723	6.0004	4.7491	2.1905	1.1012	2.7852	4.1980	6.4748	7.4414	8.5516	8.7588	8.3768	7.7656	6.9308	4.9082	2.5265		2.5548	4.9082	6.9515	8.5012	9.4856	9.8163	9.4780	8.5012
H29	6.0356	4.7471	3.5136	4.0061	5.4720	6.3350	7.2810	5.0264	2.2165	3.5085	6.3291	7.7723	7.4414	6.4748	4.1980	2.7852	1.1012	2.1905	4.7491	6.0004	7.7656	8.3768	8.7588	8.5516	8.5012	6.9516	4.9082	2.5548		2.5265	4.9082	6.9308	8.5012	9.4780	9.8163	9.4856
H30	6.3350	5.4720	4.0061	3.5136	4.7471	6.0356	7.7723	6.3291	3.5085	2.2165	5.0264	7.2810	8.3768	7.7656	6.0004	4.7491	2.1905	1.1012	2.7852	4.1980	6.4748	7.4414	8.5516	8.7588	9.4780	8.5012	6.9308	4.9082	2.5265		2.5548	4.9082	6.9515	8.5012	9.4856	9.8163
H31	6.3350	6.0356	4.7471	3.5136	4.0061	5.4720	7.7723	7.2810	5.0264	2.2165	3.5085	6.3291	8.7588	8.5516	7.4414	6.4748	4.1980	2.7852	1.1012	2.1905	4.7491	6.0004	7.7656	8.3768	9.8163	9.4856	8.5012	6.9515	4.9082	2.5548		2.5265	4.9082	6.9308	8.5012	9.4780
H32	6.0356	6.3350	5.4720	4.0061	3.5136	4.7471	7.2810	7.7723	6.3291	3.5085	2.2165	5.0264	8.5516	8.7588	8.3768	7.7656	6.0004	4.7491	2.1905	1.1012	2.7852	4.1980	6.4748	7.4414	9.4856	9.8163	9.4780	8.5012	6.9308	4.9082	2.5265		2.5548	4.9082	6.9516	8.5012
H33	5.4720	6.3350	6.0356	4.7471	3.5136	4.0061	6.3291	7.7723	7.2810	5.0264	2.2165	3.5085	7.7656	8.3768	8.7588	8.5516	7.4414	6.4748	4.1980	2.7852	1.1012	2.1905	4.7491	6.0004	8.5012	9.4780	9.8163	9.4856	8.5012	6.9515	4.9082	2.5548		2.5265	4.9082	6.9308
H34	4.7471	6.0356	6.3350	5.4720	4.0061	3.5136	5.0264	7.2810	7.7723	6.3291	3.5085	2.2165	6.4748	7.4414	8.5516	8.7588	8.3768	7.7656	6.0004	4.7491	2.1905	1.1012	2.7852	4.1980	6.9515	8.5012	9.4856	9.8163	9.4780	8.5012	6.9308	4.9082	2.5265		2.5548	4.9082
H35	4.0061	5.4720	6.3350	6.0356	4.7471	3.5136	3.5085	6.3291	7.7723	7.2810	5.0264	2.2165	4.7491	6.0004	7.7656	8.3768	8.7588	8.5516	7.4414	6.4748	4.1980	2.7852	1.1012	2.1905	4.9082	6.9308	8.5012	9.4780	9.8163	9.4856	8.5012	6.9516	4.9082	2.5548		2.5265
H36	3.5136	4.7471	6.0356	6.3350	5.4720	4.0061	2.2165	5.0264	7.2810	7.7723	6.3291	3.5085	2.7852	4.1980	6.4748	7.4414	8.5516	8.7588	8.3768	7.7656	6.0004	4.7491	2.1905	1.1012	2.5548	4.9082	6.9515	8.5012	9.4856	9.8163	9.4780	8.5012	6.9308	4.9082	2.5265

picture of Coronene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.000	C1	C2	C8	120.000
C1	C6	C5	120.000	C1	C6	C12	120.000
C1	C7	C13	119.006	C1	C7	C24	119.006
C2	C1	C6	120.000	C2	C1	C7	120.000
C2	C3	C4	120.000	C2	C3	C9	120.000
C2	C8	C14	119.006	C2	C8	C15	119.006
C3	C2	C8	120.000	C3	C4	C5	120.000
C3	C4	C10	120.000	C3	C9	C16	119.006
C3	C9	C17	119.006	C4	C3	C9	120.000
C4	C5	C6	120.000	C4	C5	C11	120.000
C4	C10	C18	119.006	C4	C10	C19	119.006
C5	C4	C10	120.000	C5	C6	C12	120.000
C5	C11	C20	119.006	C5	C11	C21	119.006
C6	C1	C7	120.000	C6	C5	C11	120.000
C6	C12	C22	119.006	C6	C12	C23	119.006
C7	C13	C14	120.994	C7	C13	H25	118.825
C7	C24	C23	120.994	C7	C24	H36	118.825
C8	C14	C13	120.994	C8	C14	H26	118.825
C8	C15	C16	120.994	C8	C15	H27	118.825
C9	C16	C15	120.994	C9	C16	H28	118.825
C9	C17	C18	120.994	C9	C17	H29	118.825
C10	C18	C17	120.994	C10	C18	H30	118.825
C10	C19	C20	120.994	C10	C19	H31	118.825
C11	C20	C19	120.994	C11	C20	H32	118.825
C11	C21	C22	120.994	C11	C21	H33	118.825
C12	C22	C21	120.994	C12	C22	H34	118.825
C12	C23	C24	120.994	C12	C23	H35	118.825
C13	C7	C24	121.988	C13	C14	H26	120.181
C14	C8	C15	121.988	C14	C13	H25	120.181
C15	C16	H28	120.181	C16	C9	C17	121.988
C16	C15	H27	120.181	C17	C18	H30	120.181
C18	C10	C19	121.988	C18	C17	H29	120.181
C19	C20	H32	120.181	C20	C11	C21	121.988
C20	C19	H31	120.181	C21	C22	H34	120.181
C22	C12	C23	121.988	C22	C21	H33	120.181
C23	C24	H36	120.181	C24	C23	H35	120.181

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₂₄H₁₂ (Coronene)

using model chemistry: MP2/CEP-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C24H12 (Coronene)

using model chemistry: MP2/CEP-31G

States and conformations

All results from a given calculation for C₂₄H₁₂ (Coronene)