ioChem-BD Browse - Institute of Chemical Research of Catalonia: Search

Search

previous
1
...
2
3
4
5
6
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	11-Apr-2021	/Diels_Alder ts-dma9-bq-gp	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-311++G(D,P)	-999.889152451; Eh
	11-Apr-2021	/Diels_Alder ma9-gp	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-311++G(D,P)	-579.003444250; 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
	1-Apr-2022	I	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	GENECP	-11.5715753029; Eh
	1-Apr-2022	dmbpy	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) GENECP	-574.041208723; Eh
	1-Apr-2022	CNpy	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) GENECP	-340.533934275; Eh
	1-Apr-2022	TSoxad1-1a	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31G(D) GENECP	-986.387516393; Eh
	1-Apr-2022	prodhom1a	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) GEN	-463.323791498; Eh
	1-Apr-2022	prodhet	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) GENECP	-641.189404359; Eh
	1-Apr-2022	1a	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) GENECP	-243.036086302; Eh

Results 41-50 of 58 (Search time: 0.002 seconds).