ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Mar-2026	/fluronapthalene/5F_isomer_62 5F_isomer_62	Charapale, Omkar	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RHF	CBSB1 STO-3G	-881.027183986; Eh
	6-Mar-2026	/fluronapthalene/5F_isomer_63 5F_isomer_63	Charapale, Omkar	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RHF	CBSB1 STO-3G	-881.028319737; Eh
	6-Mar-2026	/fluronapthalene/6F_isomer_68 6F_isomer_68	Charapale, Omkar	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RHF	CBSB1 STO-3G	-980.165785939; Eh
	6-Mar-2026	/fluronapthalene/5F_isomer_54 5F_isomer_54	Charapale, Omkar	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RHF	CBSB1 STO-3G	-881.030044406; Eh
	6-Mar-2026	/fluronapthalene/5F_isomer_53 5F_isomer_53	Charapale, Omkar	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RHF	CBSB1 STO-3G	-881.021617947; Eh
	6-Mar-2026	/fluronapthalene/6F_isomer_64 6F_isomer_64	Charapale, Omkar	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RHF	CBSB1 STO-3G	-980.161634890; Eh
	6-Mar-2026	/fluronapthalene/anion/Cl3F_isomer_17_1 Cl3F_isomer_17_1	Charapale, Omkar	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RHF	CBSB1 STO-3G	-1142.85929932; Eh
	6-Mar-2026	/fluronapthalene/anion/Cl3F_isomer_19_1 Cl3F_isomer_19_1	Charapale, Omkar	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RHF	CBSB1 STO-3G	-1142.86338631; Eh
	6-Mar-2026	/fluronapthalene/anion/Cl3F_isomer_22_1 Cl3F_isomer_22_1	Charapale, Omkar	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RHF	CBSB1 STO-3G	-1142.85595195; Eh
	6-Mar-2026	/fluronapthalene/anion/Cl7F_isomer_75_0 Cl7F_isomer_75_0	Charapale, Omkar	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RHF	CBSB1 STO-3G	-1539.40158364; Eh

Results 388901-388910 of 402241 (Search time: 0.249 seconds).