MieSWF1012 results: branched alkanes

[mostafa-razavi]

I kept CH3 and CH2 constant and optimized CH1 and CT using 7 references.

SimultaneousPSO_IC4-23DMB-IC8-22DMB-NP_N500_select9_7ref_CH3-3.777-130.7-16_CH2-4.010-69.4-16_ans-i-36_p-5_CH1-4.57987-19.60664-16_CT-6.08153-5.03062-16

Answer:

atom	sig	eps	n
CH3	3.777	130.70	16
CH2	4.010	69.40	16
CH1	4.580	19.61	16
CT	6.082	5.03	16

molec	Total_Score	Z_score	U^res_Score	Neff_Score
IC4	9.66	9.44	0.22	0
23DMB	5.74	5.33	0.41	0
IC8	6.45	5.34	1.11	0
22DMB	16.75	15.28	1.48	0
NP	21.48	20.30	1.18	0

IC4

23DMB

IC8

22DMB

NP

[mostafa-razavi]

I optimized only CT (22DMB, NP, IC8)

SimultaneousPSO_IC4-23DMB-IC8-22DMB-NP_N500_select9_7ref_CH3-3.777-130.7-16_CH2-4.010-69.4-16_CH1-4.58-19.6-16_CT-SOME

Answer:

atom	sig	eps	n
CH3	3.777	130.70	16
CH2	4.010	69.40	16
CH1	4.580	19.61	16
CT	6.040	3.95	16

molec	Total_Score	Z_score	U^res_Score	Neff_Score
IC4	9.66	9.44	0.22	0
23DMB	5.74	5.33	0.41	0
IC8	9.02	8.26	0.76	0
22DMB	8.79	7.74	1.05	0
NP	12.24	11.49	0.75	0

IC4

23DMB

IC8

22DMB

NP