ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
2
3
4
5
6
...
10
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-opt-freq-conf-44	Ross, Alicia	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-31+G(D,P)	-1379.01586265; Eh
	18-Jan-2024	/C418-1 C418_1-opt-freq-conf-47	Ross, Alicia	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-31+G(D,P)	-1379.01430923; Eh
	18-Jan-2024	/C418-1 C418_1-opt-freq-conf-46	Ross, Alicia	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-31+G(D,P)	-1379.01347232; Eh
	18-Jan-2024	/C418-2 C418_2-nmr-conf-17	Ross, Alicia	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP; RmPW1PW91	6-31+G(D,P) 6-311+G(2D,P)	-1378.9110838; Eh
	18-Jan-2024	/C418-2 C418_2-nmr-conf-23	Ross, Alicia	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP; RmPW1PW91	6-31+G(D,P) 6-311+G(2D,P)	-1378.9076526; Eh
	18-Jan-2024	/C418-2 C418_2-nmr-conf-20	Ross, Alicia	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP; RmPW1PW91	6-31+G(D,P) 6-311+G(2D,P)	-1378.9040509; Eh
	18-Jan-2024	/C418-2 C418_2-nmr-conf-25	Ross, Alicia	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP; RmPW1PW91	6-31+G(D,P) 6-311+G(2D,P)	-1378.9063677; Eh
	18-Jan-2024	/C418-2 C418_2-nmr-conf-24	Ross, Alicia	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP; RmPW1PW91	6-31+G(D,P) 6-311+G(2D,P)	-1378.9077728; Eh
	18-Jan-2024	/C418-2 C418_2-nmr-conf-32	Ross, Alicia	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP; RmPW1PW91	6-31+G(D,P) 6-311+G(2D,P)	-1378.9067785; Eh
	18-Jan-2024	/C418-2 C418_2-nmr-conf-47	Ross, Alicia	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP; RmPW1PW91	6-31+G(D,P) 6-311+G(2D,P)	-1378.9071171; Eh

Results 21-30 of 99 (Search time: 0.001 seconds).