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Showing results 302 to 321 of 4467 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
6-Apr-2023	/adducts frq_opt_bf3_mo_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-3575.14083894; Eh
6-Apr-2023	/adducts frq_opt_bf3_w_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-3574.03745019; Eh
6-Apr-2023	/adducts frq_opt_bh3_mo_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-3277.05075357; Eh
6-Apr-2023	/adducts frq_opt_bh3_re_0_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-3287.08159178; Eh
6-Apr-2023	/adducts frq_opt_bh3_w_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-3275.94586021; Eh
6-Apr-2023	/adducts frq_opt_bi3_mo_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-4168.94763715; Eh
6-Apr-2023	/adducts frq_opt_bi3_re_0_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-4178.95482561; Eh
6-Apr-2023	/adducts frq_opt_bi3_w_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-4167.84715768; Eh
6-Apr-2023	/adducts frq_opt_bnc6f53_mo_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-7808.26754807; Eh
6-Apr-2023	/adducts frq_opt_bnc6f53_re_0_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-7818.28230741; Eh
6-Apr-2023	/adducts frq_opt_bnc6f53_w_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-7807.16430337; Eh
6-Apr-2023	/adducts frq_opt_bsh3_mo_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-4471.90664333; Eh
6-Apr-2023	/adducts frq_opt_bsh3_re_0_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-4481.92537770; Eh
6-Apr-2023	/adducts frq_opt_bsh3_w_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-4470.80377328; Eh
6-Apr-2023	/adducts frq_optTS_alcl3_mo_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-4873.92411242; Eh
6-Apr-2023	/adducts frq_optTS_bc2f53_mo_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-5002.36514736; Eh
6-Apr-2023	/adducts frq_optTS_bc2f53_re_0_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-5012.37909132; Eh
6-Apr-2023	/adducts frq_optTS_bc2f53_w_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-5001.26252369; Eh
6-Apr-2023	/adducts frq_optTS_bcl3_mo_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum; Single point Minimum	DFT	def2-TZVP	-4656.20348896; -4656.20349003; Eh; Eh
6-Apr-2023	/adducts frq_optTS_bcl3_re_0_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-4666.21724787; Eh

Showing results 302 to 321 of 4467 < previous next >