ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
...
4
5
6
7
8
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Jan-2024	/C418-1 C418_1-nmr-conf-57	Ross, Alicia	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP; RmPW1PW91	6-31+G(D,P) 6-311+G(2D,P)	-1378.9096526; Eh
	18-Jan-2024	/C418-3 C418_3-opt-freq-conf-09	Ross, Alicia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; RmPW1PW91	6-31+G(D,P) 6-311+G(2D,P)	-1378.9066613; Eh
	18-Jan-2024	/C418-3 C418_3-opt-freq-conf-13	Ross, Alicia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; RmPW1PW91	6-31+G(D,P) 6-311+G(2D,P)	-1378.9070275; Eh
	18-Jan-2024	/C418-3 C418_3-opt-freq-conf-20	Ross, Alicia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; RmPW1PW91	6-31+G(D,P) 6-311+G(2D,P)	-1378.9087783; Eh
	18-Jan-2024	/C418-3 C418_3-opt-freq-conf-23	Ross, Alicia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; RmPW1PW91	6-31+G(D,P) 6-311+G(2D,P)	-1378.9066618; Eh
	18-Jan-2024	/C418-3 C418_3-opt-freq-conf-22	Ross, Alicia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; RmPW1PW91	6-31+G(D,P) 6-311+G(2D,P)	-1378.9072109; Eh
	18-Jan-2024	/C418-3 C418_3-opt-freq-conf-10	Ross, Alicia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; RmPW1PW91	6-31+G(D,P) 6-311+G(2D,P)	-1378.9048847; Eh
	18-Jan-2024	/C418-3 C418_3-opt-freq-conf-18	Ross, Alicia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; RmPW1PW91	6-31+G(D,P) 6-311+G(2D,P)	-1378.9064303; Eh
	18-Jan-2024	/C418-4 C418_4-opt-freq-conf-50	Ross, Alicia	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31+G(D,P)	-1379.01400129; Eh
	18-Jan-2024	/C418-4 C418_4-opt-freq-conf-107	Ross, Alicia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP	6-31+G(D,P)	-1379.01478246; Eh

Results 61-70 of 76 (Search time: 0.001 seconds).