ioChem-BD Browse - Barcelona Supercomputing Center: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
1-Apr-2023	co-pc_+1_3_pcm_f_m6_pc2	Cooksy, Andrew	Gaussian; 16; EM64L-G16RevB.01	Single point Structure	UM06	GEN	-3049.27949393; Eh
1-Apr-2023	co-pc_CO2_+1_3_pcm_f_m6_pc2	Cooksy, Andrew	Gaussian; 16; EM64L-G16RevB.01	Geometry optimization Minimum	UM06	GEN	-3237.87195985; Eh
1-Apr-2023	co-pc_HOCO_+2_1_pcm_f_m6_pc2	Cooksy, Andrew	Gaussian; 16; EM64L-G16RevB.01	Single point Minimum	RM06	GEN	-3238.20664368; Eh
1-Apr-2023	co-pc-Im_+1_3_pcm_f_m6_pc2	Cooksy, Andrew	Gaussian; 16; EM64L-G16RevB.01	Single point Structure	UM06	GEN	-3275.46738720; Eh
1-Apr-2023	co-pc-Im_+1_1_pcm_f_m6_pc2	Cooksy, Andrew	Gaussian; 16; EM64L-G16RevB.01	Single point Structure	RM06	GEN	-3275.45625272; Eh
1-Apr-2023	co-pc_CO_+2_2_pcm_f_m6_pc2	Cooksy, Andrew	Gaussian; 16; EM64L-G16RevB.01	Single point Structure	UM06	GEN	-3162.38270258; Eh
1-Apr-2023	co-pc_+2_2_pcm_f_m6_pc2	Cooksy, Andrew	Gaussian; 16; EM64L-G16RevB.01	Single point Structure	UM06	GEN	-3049.07024724; Eh
1-Apr-2023	co-pc_+1_1_pcm_f_m6_pc2	Cooksy, Andrew	Gaussian; 16; EM64L-G16RevB.01	Single point Structure	RM06	GEN	-3049.22218391; Eh
1-Apr-2023	CO2_pcm_f_m6_pc2	Cooksy, Andrew	Gaussian; 16; EM64L-G16RevB.01	Geometry optimization Minimum	RM06	GEN	-188.589845999; Eh
1-Apr-2023	co-pc_HOCO_+2_1_pcm_nbo_m6_pc2	Cooksy, Andrew	Gaussian; 16; EM64L-G16RevB.01	Single point Structure	RM06	GEN	-3238.2066437; Eh

Results 1-10 of 34 (Search time: 0.001 seconds).