ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
2
3
4
...
6
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Jun-2023	/DCM_FES/G_AuIPrpropyne AuIPrpropyne_opt+freq_dcm	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RMN15	6-31+G(D,P) SDD GENECP	-1410.60971652; Eh
	9-Jun-2023	/HFIP_FES/propyne propyne_opt+freq	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RMN15	6-31+G(D,P) GENECP	-116.501167506; Eh
	9-Jun-2023	/HFIP_FES/HFIP hfip2_opt+freq	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RMN15	6-31+G(D,P) GENECP	-1578.33778431; Eh
	9-Jun-2023	/HFIP_FES/HFIP hfip_opt+freq	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RMN15	6-31+G(D,P) GENECP	-789.162131178; Eh
	9-Jun-2023	/DCM_FES/G_AuIPrpropyne AuIPrpropyne_sp_dcm	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RMN15	GENECP	-1411.0605785; Eh
	9-Jun-2023	/HFIP_FES/HFIP hfip_sp	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RMN15	GENECP	-789.5039685; Eh
	9-Jun-2023	/HFIP_FES/propyne propyne_sp	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RMN15	GENECP	-116.544726; Eh
	9-Jun-2023	/HFIP_FES/HFIP hfip2_sp	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RMN15	GENECP	-1579.0209923; Eh
	9-Jun-2023	/DCM_FES/Cl Cl_sp_dcm	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RMN15	GENECP	-460.279817732; Eh
	9-Jun-2023	/DCM_FES/propyne propyne_opt+freq_dcm	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RMN15	6-31+G(D,P) GENECP	-116.507658390; Eh

Results 1-10 of 60 (Search time: 0.001 seconds).