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_CO2_+1_3_pcm_nbo_m6_pc2	Cooksy, Andrew	Gaussian; 16; EM64L-G16RevB.01	Single point Structure	UM06	GEN	-3237.8714512; Eh
1-Apr-2023	co-pc-Py_HOCO_+2_1_pcm_f_m6_pc2	Cooksy, Andrew	Gaussian; 16; EM64L-G16RevB.01	Single point Structure	RM06	GEN	-3486.43087002; Eh
1-Apr-2023	co-pc_CO_+2_2_pcm_nbo_m6_pc2	Cooksy, Andrew	Gaussian; 16; EM64L-G16RevB.01	Single point Structure	UM06	GEN	-3162.3827026; Eh
1-Apr-2023	co-pc_+2_2_pcm_nbo_m6_pc2	Cooksy, Andrew	Gaussian; 16; EM64L-G16RevB.01	Single point Structure	UM06	GEN	-3049.0702474; Eh
1-Apr-2023	H3O+_pcm_f_m6_pc2	Cooksy, Andrew	Gaussian; 16; EM64L-G16RevB.01	Single point Minimum	RM06	GEN	-76.8291354205; Eh
1-Apr-2023	H2O_pcm_f_m6_pc2	Cooksy, Andrew	Gaussian; 16; EM64L-G16RevB.01	Single point Minimum	RM06	GEN	-76.4352300006; Eh
1-Apr-2023	CO_pcm_f_m6_pc2	Cooksy, Andrew	Gaussian; 16; EM64L-G16RevB.01	Geometry optimization Minimum	RM06	GEN	-113.304155050; Eh
1-Apr-2023	co-pc-Im_HOCO_+2_1_pcm_nbo_m6_pc2	Cooksy, Andrew	Gaussian; 16; EM64L-G16RevB.01	Single point Structure	RM06	GEN	-3464.4020746; Eh
1-Apr-2023	co-pc-Im_CO2_+1_3_pcm_nbo_m6_pc2	Cooksy, Andrew	Gaussian; 16; EM64L-G16RevB.01	Single point Structure	UM06	GEN	-3464.0602346; Eh
1-Apr-2023	co-pc-Py_CO2_+1_3_pcm_nbo_m6_pc2	Cooksy, Andrew	Gaussian; 16; EM64L-G16RevB.01	Single point Structure	UM06	GEN	-3486.0913925; Eh

Results 11-20 of 34 (Search time: 0.001 seconds).