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Showing results 60 to 79 of 206 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
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
6-Apr-2023	/electrochem frq_opt_bh3_re_1_2	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-3286.90644074; Eh
6-Apr-2023	/electrochem frq_opt_bh3_re_2_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-3286.69787536; Eh
6-Apr-2023	/electrochem frq_opt_bi3_re_-1_2	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-4179.05721390; Eh
6-Apr-2023	/electrochem frq_opt_bi3_re_1_2	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-4178.76010726; Eh
6-Apr-2023	/electrochem frq_opt_bi3_re_2_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVP	-4178.53798498; Eh
6-Apr-2023	/electrochem frq_opt_bOTf3_re_-1_2	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-6170.95454628; Eh
6-Apr-2023	/electrochem frq_opt_bOTf3_re_0_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-6170.87009713; Eh
6-Apr-2023	/electrochem frq_opt_bOTf3_re_1_2	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-6170.66677183; Eh
6-Apr-2023	/electrochem frq_opt_bOTf3_re_2_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-6170.43746669; Eh
6-Apr-2023	/electrochem frq_opt_bPh3_re_-1_2	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-3980.54057257; Eh
6-Apr-2023	/electrochem frq_opt_bPh3_re_0_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-3980.48104651; Eh
6-Apr-2023	/electrochem frq_opt_bPh3_re_1_2	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-3980.30197918; Eh
6-Apr-2023	/electrochem frq_opt_bPh3_re_2_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-3980.08728130; Eh
6-Apr-2023	/electrochem frq_opt_phosphirene_re_0_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-3720.22617765; Eh
6-Apr-2023	/electrochem frq_opt_phosphirene_re_1_2	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-3720.05890317; Eh
6-Apr-2023	/electrochem frq_opt_phosphirene_re_2_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-3719.85430542; Eh
6-Apr-2023	/electrochem frq_opt_re_-1_2	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-3260.48689586; Eh
6-Apr-2023	/electrochem frq_opt_re_0_1	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-3260.43161406; Eh
6-Apr-2023	/electrochem frq_opt_re_1_2	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-3260.26632026; Eh

Showing results 60 to 79 of 206 < previous next >