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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
2-Mar-2023	/substituent_effect cyclopropanol_diOMe	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVPP	-651.997600614; Eh
2-Mar-2023	AcOH	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVPP	-228.662127995; Eh
2-Mar-2023	Cl-	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Single point Minimum	RPBE1PBE	DEF2SVPP	-460.037593670; Eh
2-Mar-2023	/substituent_effect cyclopropanol_OMe	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVPP	-537.686543752; Eh
2-Mar-2023	RhCl2(p-cym)(MeOH)	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVPP	-1519.09984549; Eh
2-Mar-2023	isoquinolone	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVPP	-722.942111042; Eh
2-Mar-2023	TS4C4(S)	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVPP	-2388.61006106; Eh
2-Mar-2023	IM4C4(S)	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVPP	-2388.65123294; Eh
2-Mar-2023	TS1C4(S)	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVPP	-1894.65331028; Eh
2-Mar-2023	PC3	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVPP	-1145.17943036; Eh

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