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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	21-Dec-2021	mefentrifluconazole_CONF36_water	Pla Terrada, Paula	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1769.909318; Eh
	20-May-2019	/FePO4 5_EaOC_Cl_H-Clstrip_Initial	Scharfe, Matthias	vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex	Geometry optimization	DFT	-	-1255.77079799; eV
	20-Mar-2025	Azamethiphos_CONF55_gas	Pulgar Rubio, Antonio	Orca; 5.0.4; RELEASE	Single point	-	def2-TZVPP	-2034.58421306; Eh
	18-Oct-2017	000190742	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1158.57410294; Eh
	2-Sep-2017	000154530	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-977.417837292; Eh
	2-Sep-2017	000154504	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-774.599762819; Eh
	2-Sep-2017	000154499	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-526.506860206; Eh
	2-Sep-2017	000154519	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-836.171168721; Eh
	2-Sep-2017	000154539	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-627.924691647; Eh
	28-Aug-2017	000120832	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1650.00721872; Eh

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