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Showing results 1805 to 1824 of 4618 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
6-Apr-2023	/fia frq_bOTf3	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-2910.40281523; Eh
6-Apr-2023	/fia frq_bph3	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-720.06163616; Eh
6-Apr-2023	/fia frq_bsh3	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-1221.50031857; Eh
6-Apr-2023	/fia frq_Fbbr3_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-7848.37069828; Eh
6-Apr-2023	/fia frq_Fbc2f5_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-1852.04436576; Eh
6-Apr-2023	/fia frq_Fbc6f5_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-2309.34921986; Eh
6-Apr-2023	/fia frq_Fbch33_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-244.70685141; Eh
6-Apr-2023	/fia frq_Fbcl3_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-1505.86629602; Eh
6-Apr-2023	/fia frq_Fbf3_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-424.80690519; Eh
6-Apr-2023	/fia frq_Fbh3_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-126.70088468; Eh
6-Apr-2023	/fia frq_Fbi3_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-1018.60394521; Eh
6-Apr-2023	/fia frq_Fbnc6f53_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-4658.02478070; Eh
6-Apr-2023	/fia frq_Fboh3_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVP	-352.66031689; Eh
6-Apr-2023	/fia frq_FbOTf3_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-3010.53554519; Eh
6-Apr-2023	/fia frq_Fbph3_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-820.12783285; Eh
6-Apr-2023	/fia frq_Fbsh3_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-1321.57128236; Eh
6-Apr-2023	/fia frq_sime3_1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-409.13799069; Eh
6-Apr-2023	/fia frq_sime3F_0_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-509.30932841; Eh
6-Apr-2023	/fia Hbc2f5_-1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Geometry optimization	DFT	def2-TZVP	-1752.70346534; Eh
6-Apr-2023	/fia sime3_1_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Geometry optimization	DFT	def2-TZVP	-409.10802482; Eh

Showing results 1805 to 1824 of 4618 < previous next >