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Showing results 1 to 20 of 132 next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
11-Apr-2021	/Diels_Alder add-dma9-bq-gp	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-311++G(D,P)	-999.920409470; Eh
11-Apr-2021	/Diels_Alder add-dma9-bq-mixb	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-311++G(D,P)	-999.926051962; Eh
11-Apr-2021	/Diels_Alder add-dma9-ma-gp	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-311++G(D,P)	-997.756855744; Eh
11-Apr-2021	/Diels_Alder add-dma9-ma-mixm	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-311++G(D,P)	-997.769678475; Eh
11-Apr-2021	/Diels_Alder add-h9-bq-gp	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-311++G(D,P)	-921.264993146; Eh
11-Apr-2021	/Diels_Alder add-h9-bq-mixb	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-311++G(D,P)	-921.271336349; Eh
11-Apr-2021	/Diels_Alder add-h9-ma-b3lyp-b	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-311++G(D,P)	-919.115609111; Eh
11-Apr-2021	/Diels_Alder add-h9-ma-gp	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-311++G(D,P)	-919.102088005; Eh
11-Apr-2021	/Diels_Alder add-h9-ma-mixm	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-311++G(D,P)	-919.115609116; Eh
11-Apr-2021	/Diels_Alder add-ma9-bq-gp	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-311++G(D,P)	-960.593371514; Eh
11-Apr-2021	/Diels_Alder add-ma9-bq-mixb	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-311++G(D,P)	-960.599351905; Eh
11-Apr-2021	/Diels_Alder add-ma9-ma-gp	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-311++G(D,P)	-958.430160074; Eh
11-Apr-2021	/Diels_Alder add-ma9-ma-mixm	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-311++G(D,P)	-958.443257240; Eh
11-Apr-2021	/Diels_Alder bq-gp	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-311++G(D,P)	-381.568925294; Eh
11-Apr-2021	/Diels_Alder bq-mixb	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-311++G(D,P)	-381.574007256; Eh
11-Apr-2021	/Diels_Alder dma9-gp	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-311++G(D,P)	-618.327596744; Eh
11-Apr-2021	/Diels_Alder dma9-mixb	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-311++G(D,P)	-618.330124589; Eh
11-Apr-2021	/Diels_Alder dma9-mixm	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-311++G(D,P)	-618.332779787; Eh
11-Apr-2021	/Diels_Alder h9-gp	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-311++G(D,P)	-539.678029242; Eh
11-Apr-2021	/Diels_Alder h9-mixb	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-311++G(D,P)	-539.680537962; Eh

Showing results 1 to 20 of 132 next >