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/anion/Cl5F_isomer_61_0 Cl5F_isomer_61_0	Charapale, Omkar	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RHF	CBSB1 STO-3G	-1341.13993098; Eh
	6-Mar-2026	/fluronapthalene/anion/Cl7F_isomer_74_1 Cl7F_isomer_74_1	Charapale, Omkar	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RHF	CBSB1 STO-3G	-1539.40305042; Eh
	6-Mar-2026	/fluronapthalene/anion/Cl6F_isomer_66_1 Cl6F_isomer_66_1	Charapale, Omkar	Gaussian; 16; ES64L-G16RevC.02	Single point Minimum	-	CBSB1	-1440.27032545; Eh
	6-Mar-2026	/fluronapthalene/anion/Cl6F_isomer_68_1 Cl6F_isomer_68_1	Charapale, Omkar	Gaussian; 16; ES64L-G16RevC.02	Single point Minimum	-	CBSB1	-1440.27185314; Eh
	6-Mar-2026	/fluronapthalene/anion/Cl6F_isomer_67_0 Cl6F_isomer_67_0	Charapale, Omkar	Gaussian; 16; ES64L-G16RevC.02	Single point Minimum	-	CBSB1	-1440.26928624; Eh
	6-Mar-2026	/fluronapthalene/sp/3F_isomer_22 3F_isomer_22	Charapale, Omkar	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	RMN15	CBSB3* 6-311G(2DF,2P)*	-683.1143745; Eh
	6-Mar-2026	/fluronapthalene/sp/3F_isomer_23 3F_isomer_23	Charapale, Omkar	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	RMN15	CBSB3* 6-311G(2DF,2P)*	-683.1200338; Eh
	6-Mar-2026	/fluronapthalene/sp/4F_isomer_35 4F_isomer_35	Charapale, Omkar	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	RMN15	CBSB3* 6-311G(2DF,2P)*	-782.3159505; Eh
	6-Mar-2026	/fluronapthalene/sp/2F_isomer_12 2F_isomer_12	Charapale, Omkar	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	RMN15	CBSB3* 6-311G(2DF,2P)*	-583.9187671; Eh
	6-Mar-2026	/fluronapthalene/sp/3F_isomer_15 3F_isomer_15	Charapale, Omkar	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	RMN15	CBSB3* 6-311G(2DF,2P)*	-683.115016; Eh

Results 390851-390860 of 402284 (Search time: 0.2 seconds).