CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G*

	hartrees
Energy at 0K	-918.986671
Energy at 298.15K
HF Energy	-915.945357
Nuclear repulsion energy	1830.987374

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 MP2/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3218	3035	0.00
2	A_1g	1651	1557	0.00
3	A_1g	1439	1357	0.00
4	A_1g	1274	1201	0.00
5	A_1g	1063	1003	0.00
6	A_1g	489	461	0.00
7	A_1u	798	753	0.00
8	A_1u	383	362	0.00
9	A_2g	3198	3016	0.00
10	A_2g	1606	1515	0.00
11	A_2g	1267	1195	0.00
12	A_2g	905	853	0.00
13	A_2g	618	583	0.00
14	A_2u	773	729	199.39
15	A_2u	418	394	4.26
16	A_2u	122	115	5.43
17	B_1g	729	687	0.00
18	B_1g	157	148	0.00
19	B_1u	3201	3018	0.00
20	B_1u	1598	1507	0.00
21	B_1u	1466	1382	0.00
22	B_1u	1172	1106	0.00
23	B_1u	688	649	0.00
24	B_1u	551	520	0.00
25	B_2g	837	790	0.00
26	B_2g	219	207	0.00
27	B_2g	71	67	0.00
28	B_2g	1843i	1738i	0.00
29	B_2u	3215	3032	0.00
30	B_2u	1569	1479	0.00
31	B_2u	1482	1397	0.00
32	B_2u	1278	1205	0.00
33	B_2u	1195	1127	0.00
34	B_2u	477	450	0.00
35	E_1g	819	772	0.00
35	E_1g	819	772	0.00
36	E_1g	760	717	0.00
36	E_1g	760	717	0.00
37	E_1g	381	359	0.00
37	E_1g	381	359	0.00
38	E_1g	278	262	0.00
38	E_1g	278	262	0.00
39	E_1g	196i	185i	0.00
39	E_1g	196i	185i	0.00
40	E_1u	3217	3034	88.25
40	E_1u	3217	3034	88.25
41	E_1u	3199	3016	4.07
41	E_1u	3199	3016	4.07
42	E_1u	1676	1580	14.33
42	E_1u	1676	1580	14.33
43	E_1u	1560	1471	0.78
43	E_1u	1560	1471	0.78
44	E_1u	1487	1402	0.91
44	E_1u	1487	1402	0.91
45	E_1u	1352	1275	30.83
45	E_1u	1352	1275	30.83
46	E_1u	1262	1190	0.08
46	E_1u	1262	1190	0.08
47	E_1u	1176	1109	5.87
47	E_1u	1176	1109	5.87
48	E_1u	826	779	0.05
48	E_1u	826	779	0.05
49	E_1u	777	733	6.25
49	E_1u	777	733	6.25
50	E_1u	382	361	2.87
50	E_1u	382	361	2.87
51	E_2g	3216	3033	0.00
51	E_2g	3216	3033	0.00
52	E_2g	3200	3017	0.00
52	E_2g	3200	3017	0.00
53	E_2g	1682	1586	0.00
53	E_2g	1682	1586	0.00
54	E_2g	1526	1439	0.00
54	E_2g	1526	1439	0.00
55	E_2g	1507	1421	0.00
55	E_2g	1507	1421	0.00
56	E_2g	1452	1369	0.00
56	E_2g	1452	1369	0.00
57	E_2g	1284	1210	0.00
57	E_2g	1284	1210	0.00
58	E_2g	1203	1135	0.00
58	E_2g	1203	1135	0.00
59	E_2g	1013	955	0.00
59	E_2g	1013	955	0.00
60	E_2g	692	653	0.00
60	E_2g	692	653	0.00
61	E_2g	488	460	0.00
61	E_2g	488	460	0.00
62	E_2g	370	348	0.00
62	E_2g	370	348	0.00
63	E_2u	836	789	0.00
63	E_2u	836	789	0.00
64	E_2u	741	699	0.00
64	E_2u	741	699	0.00
65	E_2u	393	371	0.00
65	E_2u	393	371	0.00
66	E_2u	275	260	0.00
66	E_2u	275	260	0.00
67	E_2u	84	79	0.00
67	E_2u	84	79	0.00
68	E_2u	950i	896i	0.00
68	E_2u	950i	896i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 56608.7 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 53382.0 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 MP2/6-31G*

A	B	C
0.01114	0.01114	0.00557

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

Geometric Data calculated at MP2/6-31G*

Point Group is D_6h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	1.428
C2	1.236	0.714
C3	1.236	-0.714
C4	0.000	-1.428
C5	-1.236	-0.714
C6	-1.236	0.714
C7	0.000	2.846
C8	2.465	1.423
C9	2.465	-1.423
C10	0.000	-2.846
C11	-2.465	-1.423
C12	-2.465	1.423
C13	1.247	3.536
C14	2.438	2.848
C15	3.686	0.688
C16	3.686	-0.688
C17	2.438	-2.848
C18	1.247	-3.536
C19	-1.247	-3.536
C20	-2.438	-2.848
C21	-3.686	-0.688
C22	-3.686	0.688
C23	-2.438	2.848
C24	-1.247	3.536
H25	1.241	4.625
H26	3.385	3.387
H27	4.626	1.238
H28	4.626	-1.238
H29	3.385	-3.387
H30	1.241	-4.625
H31	-1.241	-4.625
H32	-3.385	-3.387
H33	-4.626	-1.238
H34	-4.626	1.238
H35	-3.385	3.387
H36	-1.241	4.625

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		1.4278	2.4730	2.8555	2.4730	1.4278	1.4180	2.4645	3.7683	4.2736	3.7683	2.4645	2.4493	2.8218	3.7593	4.2496	4.9222	5.1178	5.1178	4.9222	4.2496	3.7593	2.8218	2.4493	3.4299	3.9114	4.6300	5.3392	5.8860	6.1790	6.1790	5.8860	5.3392	4.6300	3.9114	3.4299
C2	1.4278		1.4278	2.4730	2.8555	2.4730	2.4645	1.4180	2.4645	3.7683	4.2736	3.7683	2.8218	2.4493	2.4493	2.8218	3.7593	4.2496	4.9222	5.1178	5.1178	4.9222	4.2496	3.7593	3.9114	3.4299	3.4299	3.9114	4.6300	5.3392	5.8860	6.1790	6.1790	5.8860	5.3392	4.6300
C3	2.4730	1.4278		1.4278	2.4730	2.8555	3.7683	2.4645	1.4180	2.4645	3.7683	4.2736	4.2496	3.7593	2.8218	2.4493	2.4493	2.8218	3.7593	4.2496	4.9222	5.1178	5.1178	4.9222	5.3392	4.6300	3.9114	3.4299	3.4299	3.9114	4.6300	5.3392	5.8860	6.1790	6.1790	5.8860
C4	2.8555	2.4730	1.4278		1.4278	2.4730	4.2736	3.7683	2.4645	1.4180	2.4645	3.7683	5.1178	4.9222	4.2496	3.7593	2.8218	2.4493	2.4493	2.8218	3.7593	4.2496	4.9222	5.1178	6.1790	5.8860	5.3392	4.6300	3.9114	3.4299	3.4299	3.9114	4.6300	5.3392	5.8860	6.1790
C5	2.4730	2.8555	2.4730	1.4278		1.4278	3.7683	4.2736	3.7683	2.4645	1.4180	2.4645	4.9222	5.1178	5.1178	4.9222	4.2496	3.7593	2.8218	2.4493	2.4493	2.8218	3.7593	4.2496	5.8860	6.1790	6.1790	5.8860	5.3392	4.6300	3.9114	3.4299	3.4299	3.9114	4.6300	5.3392
C6	1.4278	2.4730	2.8555	2.4730	1.4278		2.4645	3.7683	4.2736	3.7683	2.4645	1.4180	3.7593	4.2496	4.9222	5.1178	5.1178	4.9222	4.2496	3.7593	2.8218	2.4493	2.4493	2.8218	4.6300	5.3392	5.8860	6.1790	6.1790	5.8860	5.3392	4.6300	3.9114	3.4299	3.4299	3.9114
C7	1.4180	2.4645	3.7683	4.2736	3.7683	2.4645		2.8458	4.9290	5.6916	4.9290	2.8458	1.4255	2.4383	4.2711	5.1058	6.1940	6.5022	6.5022	6.1940	5.1058	4.2711	2.4383	1.4255	2.1695	3.4282	4.8976	6.1707	7.0930	7.5734	7.5734	7.0930	6.1707	4.8976	3.4282	2.1695
C8	2.4645	1.4180	2.4645	3.7683	4.2736	3.7683	2.8458		2.8458	4.9290	5.6916	4.9290	2.4383	1.4255	1.4255	2.4383	4.2711	5.1058	6.1940	6.5022	6.5022	6.1940	5.1058	4.2711	3.4282	2.1695	2.1695	3.4282	4.8976	6.1707	7.0930	7.5734	7.5734	7.0930	6.1707	4.8976
C9	3.7683	2.4645	1.4180	2.4645	3.7683	4.2736	4.9290	2.8458		2.8458	4.9290	5.6916	5.1058	4.2711	2.4383	1.4255	1.4255	2.4383	4.2711	5.1058	6.1940	6.5022	6.5022	6.1940	6.1707	4.8976	3.4282	2.1695	2.1695	3.4282	4.8976	6.1707	7.0930	7.5734	7.5734	7.0930
C10	4.2736	3.7683	2.4645	1.4180	2.4645	3.7683	5.6916	4.9290	2.8458		2.8458	4.9290	6.5022	6.1940	5.1058	4.2711	2.4383	1.4255	1.4255	2.4383	4.2711	5.1058	6.1940	6.5022	7.5734	7.0930	6.1707	4.8976	3.4282	2.1695	2.1695	3.4282	4.8976	6.1707	7.0930	7.5734
C11	3.7683	4.2736	3.7683	2.4645	1.4180	2.4645	4.9290	5.6916	4.9290	2.8458		2.8458	6.1940	6.5022	6.5022	6.1940	5.1058	4.2711	2.4383	1.4255	1.4255	2.4383	4.2711	5.1058	7.0930	7.5734	7.5734	7.0930	6.1707	4.8976	3.4282	2.1695	2.1695	3.4282	4.8976	6.1707
C12	2.4645	3.7683	4.2736	3.7683	2.4645	1.4180	2.8458	4.9290	5.6916	4.9290	2.8458		4.2711	5.1058	6.1940	6.5022	6.5022	6.1940	5.1058	4.2711	2.4383	1.4255	1.4255	2.4383	4.8976	6.1707	7.0930	7.5734	7.5734	7.0930	6.1707	4.8976	3.4282	2.1695	2.1695	3.4282
C13	2.4493	2.8218	4.2496	5.1178	4.9222	3.7593	1.4255	2.4383	5.1058	6.5022	6.1940	4.2711		1.3751	3.7493	4.8766	6.4939	7.0714	7.4985	7.3714	6.4939	5.6963	3.7493	2.4948	1.0896	2.1429	4.0860	5.8483	7.2456	8.1610	8.5319	8.3300	7.5687	6.3070	4.6349	2.7165
C14	2.8218	2.4493	3.7593	4.9222	5.1178	4.2496	2.4383	1.4255	4.2711	6.1940	6.5022	5.1058	1.3751		2.4948	3.7493	5.6963	6.4939	7.3714	7.4985	7.0713	6.4939	4.8766	3.7493	2.1429	1.0896	2.7165	4.6349	6.3070	7.5687	8.3300	8.5319	8.1610	7.2456	5.8483	4.0860
C15	3.7593	2.4493	2.8218	4.2496	5.1178	4.9222	4.2711	1.4255	2.4383	5.1058	6.5022	6.1940	3.7493	2.4948		1.3751	3.7493	4.8766	6.4939	7.0713	7.4985	7.3714	6.4939	5.6963	4.6349	2.7165	1.0896	2.1429	4.0860	5.8483	7.2456	8.1610	8.5319	8.3300	7.5687	6.3070
C16	4.2496	2.8218	2.4493	3.7593	4.9222	5.1178	5.1058	2.4383	1.4255	4.2711	6.1940	6.5022	4.8766	3.7493	1.3751		2.4948	3.7493	5.6963	6.4939	7.3714	7.4985	7.0713	6.4939	5.8483	4.0860	2.1429	1.0896	2.7165	4.6349	6.3070	7.5687	8.3300	8.5319	8.1610	7.2456
C17	4.9222	3.7593	2.4493	2.8218	4.2496	5.1178	6.1940	4.2711	1.4255	2.4383	5.1058	6.5022	6.4939	5.6963	3.7493	2.4948		1.3751	3.7493	4.8766	6.4939	7.0713	7.4985	7.3714	7.5687	6.3070	4.6349	2.7165	1.0896	2.1429	4.0860	5.8483	7.2456	8.1610	8.5319	8.3300
C18	5.1178	4.2496	2.8218	2.4493	3.7593	4.9222	6.5022	5.1058	2.4383	1.4255	4.2711	6.1940	7.0714	6.4939	4.8766	3.7493	1.3751		2.4948	3.7493	5.6963	6.4939	7.3714	7.4985	8.1610	7.2456	5.8483	4.0860	2.1429	1.0896	2.7165	4.6349	6.3070	7.5687	8.3300	8.5319
C19	5.1178	4.9222	3.7593	2.4493	2.8218	4.2496	6.5022	6.1940	4.2711	1.4255	2.4383	5.1058	7.4985	7.3714	6.4939	5.6963	3.7493	2.4948		1.3751	3.7493	4.8766	6.4939	7.0714	8.5319	8.3300	7.5687	6.3070	4.6349	2.7165	1.0896	2.1429	4.0860	5.8483	7.2456	8.1610
C20	4.9222	5.1178	4.2496	2.8218	2.4493	3.7593	6.1940	6.5022	5.1058	2.4383	1.4255	4.2711	7.3714	7.4985	7.0713	6.4939	4.8766	3.7493	1.3751		2.4948	3.7493	5.6963	6.4939	8.3300	8.5319	8.1610	7.2456	5.8483	4.0860	2.1429	1.0896	2.7165	4.6349	6.3070	7.5687
C21	4.2496	5.1178	4.9222	3.7593	2.4493	2.8218	5.1058	6.5022	6.1940	4.2711	1.4255	2.4383	6.4939	7.0713	7.4985	7.3714	6.4939	5.6963	3.7493	2.4948		1.3751	3.7493	4.8766	7.2456	8.1610	8.5319	8.3300	7.5687	6.3070	4.6349	2.7165	1.0896	2.1429	4.0860	5.8483
C22	3.7593	4.9222	5.1178	4.2496	2.8218	2.4493	4.2711	6.1940	6.5022	5.1058	2.4383	1.4255	5.6963	6.4939	7.3714	7.4985	7.0713	6.4939	4.8766	3.7493	1.3751		2.4948	3.7493	6.3070	7.5687	8.3300	8.5319	8.1610	7.2456	5.8483	4.0860	2.1429	1.0896	2.7165	4.6349
C23	2.8218	4.2496	5.1178	4.9222	3.7593	2.4493	2.4383	5.1058	6.5022	6.1940	4.2711	1.4255	3.7493	4.8766	6.4939	7.0713	7.4985	7.3714	6.4939	5.6963	3.7493	2.4948		1.3751	4.0860	5.8483	7.2456	8.1610	8.5319	8.3300	7.5687	6.3070	4.6349	2.7165	1.0896	2.1429
C24	2.4493	3.7593	4.9222	5.1178	4.2496	2.8218	1.4255	4.2711	6.1940	6.5022	5.1058	2.4383	2.4948	3.7493	5.6963	6.4939	7.3714	7.4985	7.0714	6.4939	4.8766	3.7493	1.3751		2.7165	4.6349	6.3070	7.5687	8.3300	8.5319	8.1610	7.2456	5.8483	4.0860	2.1429	1.0896
H25	3.4299	3.9114	5.3392	6.1790	5.8860	4.6300	2.1695	3.4282	6.1707	7.5734	7.0930	4.8976	1.0896	2.1429	4.6349	5.8483	7.5687	8.1610	8.5319	8.3300	7.2456	6.3070	4.0860	2.7165		2.4759	4.7889	6.7703	8.2946	9.2506	9.5778	9.2522	8.2946	6.7747	4.7889	2.4820
H26	3.9114	3.4299	4.6300	5.8860	6.1790	5.3392	3.4282	2.1695	4.8976	7.0930	7.5734	6.1707	2.1429	1.0896	2.7165	4.0860	6.3070	7.2456	8.3300	8.5319	8.1610	7.5687	5.8483	4.6349	2.4759		2.4820	4.7889	6.7747	8.2946	9.2522	9.5778	9.2506	8.2946	6.7703	4.7889
H27	4.6300	3.4299	3.9114	5.3392	6.1790	5.8860	4.8976	2.1695	3.4282	6.1707	7.5734	7.0930	4.0860	2.7165	1.0896	2.1429	4.6349	5.8483	7.5687	8.1610	8.5319	8.3300	7.2456	6.3070	4.7889	2.4820		2.4759	4.7889	6.7703	8.2946	9.2506	9.5778	9.2522	8.2946	6.7747
H28	5.3392	3.9114	3.4299	4.6300	5.8860	6.1790	6.1707	3.4282	2.1695	4.8976	7.0930	7.5734	5.8483	4.6349	2.1429	1.0896	2.7165	4.0860	6.3070	7.2456	8.3300	8.5319	8.1610	7.5687	6.7703	4.7889	2.4759		2.4820	4.7889	6.7747	8.2946	9.2522	9.5778	9.2506	8.2946
H29	5.8860	4.6300	3.4299	3.9114	5.3392	6.1790	7.0930	4.8976	2.1695	3.4282	6.1707	7.5734	7.2456	6.3070	4.0860	2.7165	1.0896	2.1429	4.6349	5.8483	7.5687	8.1610	8.5319	8.3300	8.2946	6.7747	4.7889	2.4820		2.4759	4.7889	6.7703	8.2946	9.2506	9.5778	9.2522
H30	6.1790	5.3392	3.9114	3.4299	4.6300	5.8860	7.5734	6.1707	3.4282	2.1695	4.8976	7.0930	8.1610	7.5687	5.8483	4.6349	2.1429	1.0896	2.7165	4.0860	6.3070	7.2456	8.3300	8.5319	9.2506	8.2946	6.7703	4.7889	2.4759		2.4820	4.7889	6.7747	8.2946	9.2522	9.5778
H31	6.1790	5.8860	4.6300	3.4299	3.9114	5.3392	7.5734	7.0930	4.8976	2.1695	3.4282	6.1707	8.5319	8.3300	7.2456	6.3070	4.0860	2.7165	1.0896	2.1429	4.6349	5.8483	7.5687	8.1610	9.5778	9.2522	8.2946	6.7747	4.7889	2.4820		2.4759	4.7889	6.7703	8.2946	9.2506
H32	5.8860	6.1790	5.3392	3.9114	3.4299	4.6300	7.0930	7.5734	6.1707	3.4282	2.1695	4.8976	8.3300	8.5319	8.1610	7.5687	5.8483	4.6349	2.1429	1.0896	2.7165	4.0860	6.3070	7.2456	9.2522	9.5778	9.2506	8.2946	6.7703	4.7889	2.4759		2.4820	4.7889	6.7747	8.2946
H33	5.3392	6.1790	5.8860	4.6300	3.4299	3.9114	6.1707	7.5734	7.0930	4.8976	2.1695	3.4282	7.5687	8.1610	8.5319	8.3300	7.2456	6.3070	4.0860	2.7165	1.0896	2.1429	4.6349	5.8483	8.2946	9.2506	9.5778	9.2522	8.2946	6.7747	4.7889	2.4820		2.4759	4.7889	6.7703
H34	4.6300	5.8860	6.1790	5.3392	3.9114	3.4299	4.8976	7.0930	7.5734	6.1707	3.4282	2.1695	6.3070	7.2456	8.3300	8.5319	8.1610	7.5687	5.8483	4.6349	2.1429	1.0896	2.7165	4.0860	6.7747	8.2946	9.2522	9.5778	9.2506	8.2946	6.7703	4.7889	2.4759		2.4820	4.7889
H35	3.9114	5.3392	6.1790	5.8860	4.6300	3.4299	3.4282	6.1707	7.5734	7.0930	4.8976	2.1695	4.6349	5.8483	7.5687	8.1610	8.5319	8.3300	7.2456	6.3070	4.0860	2.7165	1.0896	2.1429	4.7889	6.7703	8.2946	9.2506	9.5778	9.2522	8.2946	6.7747	4.7889	2.4820		2.4759
H36	3.4299	4.6300	5.8860	6.1790	5.3392	3.9114	2.1695	4.8976	7.0930	7.5734	6.1707	3.4282	2.7165	4.0860	6.3070	7.2456	8.3300	8.5319	8.1610	7.5687	5.8483	4.6349	2.1429	1.0896	2.4820	4.7889	6.7747	8.2946	9.2522	9.5778	9.2506	8.2946	6.7703	4.7889	2.4759

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	118.945	C1	C7	C24	118.945
C2	C1	C6	120.000	C2	C1	C7	120.000
C2	C3	C4	120.000	C2	C3	C9	120.000
C2	C8	C14	118.945	C2	C8	C15	118.945
C3	C2	C8	120.000	C3	C4	C5	120.000
C3	C4	C10	120.000	C3	C9	C16	118.945
C3	C9	C17	118.945	C4	C3	C9	120.000
C4	C5	C6	120.000	C4	C5	C11	120.000
C4	C10	C18	118.945	C4	C10	C19	118.945
C5	C4	C10	120.000	C5	C6	C12	120.000
C5	C11	C20	118.945	C5	C11	C21	118.945
C6	C1	C7	120.000	C6	C5	C11	120.000
C6	C12	C22	118.945	C6	C12	C23	118.945
C7	C13	C14	121.055	C7	C13	H25	118.607
C7	C24	C23	121.055	C7	C24	H36	118.607
C8	C14	C13	121.055	C8	C14	H26	118.607
C8	C15	C16	121.055	C8	C15	H27	118.607
C9	C16	C15	121.055	C9	C16	H28	118.607
C9	C17	C18	121.055	C9	C17	H29	118.607
C10	C18	C17	121.055	C10	C18	H30	118.607
C10	C19	C20	121.055	C10	C19	H31	118.607
C11	C20	C19	121.055	C11	C20	H32	118.607
C11	C21	C22	121.055	C11	C21	H33	118.607
C12	C22	C21	121.055	C12	C22	H34	118.607
C12	C23	C24	121.055	C12	C23	H35	118.607
C13	C7	C24	122.110	C13	C14	H26	120.338
C14	C8	C15	122.109	C14	C13	H25	120.338
C15	C16	H28	120.338	C16	C9	C17	122.109
C16	C15	H27	120.338	C17	C18	H30	120.338
C18	C10	C19	122.110	C18	C17	H29	120.338
C19	C20	H32	120.338	C20	C11	C21	122.109
C20	C19	H31	120.338	C21	C22	H34	120.338
C22	C12	C23	122.109	C22	C21	H33	120.338
C23	C24	H36	120.338	C24	C23	H35	120.338

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₂₄H₁₂ (Coronene)

using model chemistry: MP2/6-31G*

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: MP2/6-31G*

States and conformations

All results from a given calculation for C₂₄H₁₂ (Coronene)