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

Search

previous
1
...
80
81
82
83
84
85
86
...
112
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-Oct-2019	/Racemization/Al_Cat/Prod_Isom Prod_Isom	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-456.399339169; Eh
	8-Oct-2019	/Racemization/Al_Cat/TS_H/TS TS	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-2026.91332746; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/wb97xd TS2W	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-31+G(D,P)	-635.651926870; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/wb97xd TS2N	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-31+G(D,P)	-772.997156072; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/wb97xd TS2WW	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-31+G(D,P)	-712.094296777; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/wb97xd Benzanaldehyde	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31+G(D,P)	-345.486797682; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/wb97xd Imine	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31+G(D,P)	-482.840876599; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/wb97xd TS2	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-31+G(D,P)	-559.201735176; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/wb97xd Hemiaminal	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31+G(D,P)	-559.267525846; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/wb97xd Water	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31+G(D,P)	-76.4180817126; Eh

Results 821-830 of 1113 (Search time: 0.001 seconds).