ioChem-BD Browse - Barcelona Supercomputing Center: Browsing Browse

Browsing by Subject Ru

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:

Showing results 1 to 20 of 46 next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
2-Mar-2023	AcO-	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVPP	-228.191567222; 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	Cu2(OAc)2(S)	Guo, Wentao	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-3736.41500506; Eh
2-Mar-2023	Cu2(OAc)2(T)	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	DEF2SVPP	-3736.29419960; Eh
2-Mar-2023	Cu2(OAc)4(MeOH)(S)	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	DEF2SVPP	-4423.61759319; Eh
2-Mar-2023	cyclopropanol	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVPP	-423.372792869; Eh
2-Mar-2023	IM1C3(S)	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVPP	-1666.02623991; Eh
2-Mar-2023	IM1C3(T)	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	DEF2SVPP	-1894.66683995; Eh
2-Mar-2023	IM1C4(S)	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVPP	-1665.96963597; Eh
2-Mar-2023	IM1C4(T)	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	DEF2SVPP	-1665.95498777; Eh
2-Mar-2023	IM2C3(S)	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	DEF2SVPP	-5896.4196862; Eh
2-Mar-2023	IM2C3(T)	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	DEF2SVPP	-5896.41967354; Eh
2-Mar-2023	IM3C4(Q)	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	DEF2SVPP	-6125.08181355; Eh
2-Mar-2023	IM3C4(S)	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	DEF2SVPP	-6125.0564171; Eh
2-Mar-2023	IM3C4(T)	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	DEF2SVPP	-6125.11192150; Eh
2-Mar-2023	IM4C4(S)	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVPP	-2388.65123294; Eh
2-Mar-2023	IM4C4(T)	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	DEF2SVPP	-2388.65672654; Eh
2-Mar-2023	isoquinolone	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVPP	-722.942111042; Eh
2-Mar-2023	MeOH	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVPP	-115.491200053; Eh

Showing results 1 to 20 of 46 next >