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

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
10-Jan-2020	ts1	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM062X	6-311+G(D,P)	-2955.94593729; Eh
10-Jan-2020	ts1	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	-	VSTO-6G ZDO	-0.298661818926; Eh
10-Jan-2020	propylene_carbonate	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	6-311+G(D,P)	-381.698674101; Eh
10-Jan-2020	propylene_oxide	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	6-311+G(D,P)	-193.083415209; Eh
10-Jan-2020	hemicarbonate	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	6-311+G(D,P)	-2956.02339262; Eh
10-Jan-2020	tmabr	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	6-311+G(D,P)	-2788.55412635; Eh
10-Jan-2020	tma	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	6-311+G(D,P)	-214.203513564; Eh
10-Jan-2020	co2	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	6-311+G(D,P)	-188.576513366; Eh
10-Jan-2020	br_anion	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RM062X	6-311+G(D,P)	-2574.34314498; Eh
10-Jan-2020	propylene_oxide	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPM6	VSTO-6G ZDO	-

Results 21-30 of 172 (Search time: 0.002 seconds).