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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	27-Jan-2025	/POV_V_III_OH2_trans Single_Point_Cyclohexanone	Duggan, Genevieve	TURBOMOLE; 7.3	Single point	U-DFT	def2-TZVP	-6685.243322411; Eh
	27-Jan-2025	/POV_V_III_OH2_trans Single_Point_Acetone	Duggan, Genevieve	TURBOMOLE; 7.3	Single point	U-DFT	def2-TZVP	-6685.244582322; Eh
	27-Jan-2025	/POV_V_III_OH2_cis Single_Point_Ethanol	Duggan, Genevieve	TURBOMOLE; 7.3	Single point	U-DFT	def2-TZVP	-6685.241039262; Eh
	27-Jan-2025	/POV_V_III_OH2_cis Single_Point_THF	Duggan, Genevieve	TURBOMOLE; 7.3	Single point	U-DFT	def2-TZVP	-6685.235309280; Eh
	19-Jan-2026	au_constant_potential_h_4_top_1_004	Brennan-Pollak, Conor	vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex	Geometry optimization	DFT	-	-40.35743568; eV
	19-Jan-2026	au_constant_potential_h_4_top_0_998	Brennan-Pollak, Conor	vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex	Geometry optimization	DFT	-	-31.70490684; eV
	19-Jan-2026	au_constant_potential_h_4_top_0_996	Brennan-Pollak, Conor	vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex	Geometry optimization	DFT	-	-28.32669936; eV
	19-Jan-2026	au_constant_potential_h_1_hcp_0_996	Brennan-Pollak, Conor	vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex	Geometry optimization	DFT	-	-19.96415867; eV
	19-Jan-2026	au_constant_potential_h_1_hcp_1_002	Brennan-Pollak, Conor	vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex	Geometry optimization	DFT	-	-29.05403013; eV
	19-Jan-2026	au_constant_potential_h_1_hcp_1_004	Brennan-Pollak, Conor	vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex	Geometry optimization	DFT	-	-31.54561389; eV

Results 380081-380090 of 403353 (Search time: 0.213 seconds).