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Showing results 41 to 60 of 206 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
6-Apr-2023	/adducts frq_optTS_bcl3_w_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-4655.10170147; Eh
6-Apr-2023	/adducts frq_optTS_boh3_mo_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum; Single point Minimum	DFT	def2-TZVP	-3502.99572697; -3502.99572682; Eh; Eh
6-Apr-2023	/adducts frq_optTS_boh3_re_0_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-3513.04666068; Eh
6-Apr-2023	/adducts frq_optTS_boh3_w_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-3501.89140849; Eh
6-Apr-2023	/adducts frq_optTS_bOTf3_re_0_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVP	-6170.87023227; Eh
6-Apr-2023	/adducts frq_optTS_bph3_mo_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum; Single point Minimum	DFT	def2-TZVP	-3970.45131282; -3970.45131305; Eh; Eh
6-Apr-2023	/adducts frq_optTS_bph3_re_0_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-3980.48102064; Eh
6-Apr-2023	/adducts frq_optTS_bph3_w_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-3969.34594195; Eh
6-Apr-2023	/electrochem frq_opt_bc2f53_re_-1_2	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-5012.45237743; Eh
6-Apr-2023	/electrochem frq_opt_bc2f53_re_0_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-5012.37911308; Eh
6-Apr-2023	/electrochem frq_opt_bc2f53_re_1_2	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-5012.18590689; Eh
6-Apr-2023	/electrochem frq_opt_bc2f53_re_2_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-5011.95686062; Eh
6-Apr-2023	/electrochem frq_opt_bc2f53_re_2_3	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-5011.95541149; Eh
6-Apr-2023	/electrochem frq_opt_bch3_re_-1_2	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-3405.13712043; Eh
6-Apr-2023	/electrochem frq_opt_bch3_re_1_2	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVP	-3404.90508274; Eh
6-Apr-2023	/electrochem frq_opt_bcl3_re_-1_2	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-4666.29164198; Eh
6-Apr-2023	/electrochem frq_opt_bcl3_re_0_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-4666.21727136; Eh
6-Apr-2023	/electrochem frq_opt_bcl3_re_1_2	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-4666.02170805; Eh
6-Apr-2023	/electrochem frq_opt_bcl3_re_2_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-4665.79565186; Eh
6-Apr-2023	/electrochem frq_opt_bh3_re_-1_2	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-3287.14135111; Eh

Showing results 41 to 60 of 206 < previous next >