ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
...
38
39
40
41
42
43
44
...
45
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	14-Sep-2023	/Vanillin_benchmark Vanillin_(opt)_-_PBE0_6-311++G(2d,2p)_-_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	6-311++G(2D,2P)	-534.883787893; Eh
	8-Sep-2023	dsty-cbbb	Cambeiro, Xacobe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RPBE1PBE	6-31+G(D,P)	-775.784617266; Eh
	8-Sep-2023	dsty-cbca	Cambeiro, Xacobe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RPBE1PBE	6-31+G(D,P)	-775.781446088; Eh
	8-Sep-2023	dsty-cacb	Cambeiro, Xacobe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RPBE1PBE	6-31+G(D,P)	-775.781989061; Eh
	8-Sep-2023	dsty-cbaa	Cambeiro, Xacobe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RPBE1PBE	6-31+G(D,P)	-775.783897351; Eh
	8-Sep-2023	dsty-cbab	Cambeiro, Xacobe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RPBE1PBE	6-31+G(D,P)	-775.781929298; Eh
	8-Sep-2023	dsty-cacc	Cambeiro, Xacobe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RPBE1PBE	6-31+G(D,P)	-775.779047406; Eh
	8-Sep-2023	dsty-cbbc	Cambeiro, Xacobe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RPBE1PBE	6-31+G(D,P)	-775.782649900; Eh
	8-Sep-2023	dsty-cbba	Cambeiro, Xacobe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RPBE1PBE	6-31+G(D,P)	-775.782837977; Eh
	8-Sep-2023	dsty-cbac	Cambeiro, Xacobe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RPBE1PBE	6-31+G(D,P)	-775.781327779; Eh

Results 401-410 of 444 (Search time: 0.002 seconds).