ioChem-BD Browse - UdG: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
6-Apr-2023	/adducts frq_opt_bc6f5_mo_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-5459.66008160; Eh
6-Apr-2023	/adducts frq_opt_bc6f5_w_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-5458.55614047; 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_bbr3_re_0_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-11008.72087227; 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_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_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_bch3_mo_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-3395.04436055; 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_opt2_bOTf3_w_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-6159.76381864; Eh

Results 91-100 of 171 (Search time: 0.001 seconds).