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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
21-Dec-2021	penconazole_CONF11_octanol	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1589.16470313; Eh
24-Oct-2023	dir_Ag140_6oxy_3fold_edges,_analysis	Bruix, Albert	vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only	Single point	DFT	-	-379.01602258; eV
21-Dec-2021	penconazole_CONF13_octanol	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1589.16569549; Eh
21-Dec-2021	penconazole_CONF12_octanol	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1589.16392317; Eh
11-Oct-2022	pyrimisulfan_CONF55_gas	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	-	def2-TZVPP	-1834.76186299; Eh
11-Oct-2022	pyrimisulfan_CONF5_gas	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	-	def2-TZVPP	-1834.75992264; Eh
17-Jan-2023	pretilachlor_CONF719_octanol	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	-	def2-TZVPP	-1328.99319206; Eh
3-Oct-2022	octhilinone_CONF81_octanol	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-958.86335482; Eh
17-Apr-2018	000294832	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-994.661126136; Eh
17-Apr-2018	000294788	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-516.958504223; Eh

Results 193631-193640 of 319344 (Search time: 0.146 seconds).