Table 1.

Computing times of single-point energy, force, and frequency calculations at the eight levels of electronic structure theory. The number of basis functions in this table for 3-21+G*, 6-31+G(d), and 6-311+G(d,p) are 141, 189, and 248, respectively. All calculations were performed with four processors of Intel Xeon E7-4870 2.40GHz, sharing 4GB memory of 1066MHz quad ranked LV RDIMMs, on a single-compute-node machine (jiraiya) that has forty processors of Intel Xeon E7-4870 2.40GHz (4×10C), sharing 1TB memory of 1066MHz quad ranked LV RDIMMs (64×16GB). The LTS structures are the optimized structures in solution respectively for each level of theory, except for CCSD and CCSD(T) single-point energy calculations. In these CCSD and CCSD(T) calculations, we used the optimized structure in solution at the MP2/6-311+G(d,p) level.

Native LTS in Solution	4 processors, 4GB Memory Computing Time (hh:mm:ss)[a]
Electronic Struct. Theory	Energy	Force	Frequency
HF/3-21+G*	00:00:09	00:00:13	00:01:07
B3LYP/6-31+G(d)	00:00:34	00:00:42	00:04:35
M06-2X-6-31+G(d)	00:00:48	00:00:57	00:06:32
B3LYP/6-311+G(d,p)	00:01:17	00:01:34	00:11:25
M06-2X/6-311+G(d,p)	00:01:26	00:01:45	00:17:35
MP2/6-311+G(d,p)	00:01:19	00:04:04	02:10:38
CCSD/6-311+G(d,p)	01:51:14	--[b]	--[b]
CCSD(T)/6-311+G(d,p)	04:54:00	--[b]	--[b]

^[a] hh = hours in two digits, mm = minutes in two digits, ss = seconds in two digits.

^[b] The calculation was not performed.