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	/clnanographene/Cl4_c54h18.plan Cl4_c54h18.plan	Charapale, Omkar	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RHF	CBSB1 STO-3G	-2526.14030353; Eh
	6-Mar-2026	/clnanographene/Cl6_c96h24.plan Cl6_c96h24.plan	Charapale, Omkar	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RHF	CBSB1 STO-3G	-4128.37845163; Eh
	6-Mar-2026	/clnanographene/Cl1_c6h6.plan Cl1_c6h6.plan	Charapale, Omkar	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RHF	CBSB1 STO-3G	-691.995009049; Eh
	6-Mar-2026	/clnanographene/c6h6/sp/cl cl	Charapale, Omkar	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	RMN15	CBSB3* 6-311G(2DF,2P)*	-460.2020278; Eh
	6-Mar-2026	/clnanographene/c6h6/Cl1_c6h6 Cl1_c6h6	Charapale, Omkar	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	-	CBSB1	-691.994545409; Eh
	6-Mar-2026	Hydroamination_S_second_TS160	Matsutani, Satoshi	GRRM; 26	Saddle	B3LYP	def2svp:pm7)	-5372.831921498649; Eh	-		-
	6-Mar-2026	Hydroamination_S_second_TS161	Matsutani, Satoshi	GRRM; 26	Saddle	B3LYP	def2svp:pm7)	-5372.824521509139; Eh	-		-
	6-Mar-2026	/fluronapthalene/5F_isomer_55 5F_isomer_55	Charapale, Omkar	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RHF	CBSB1 STO-3G	-881.035368716; Eh
	6-Mar-2026	/fluronapthalene/5F_isomer_60 5F_isomer_60	Charapale, Omkar	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RHF	CBSB1 STO-3G	-881.028138956; Eh
	6-Mar-2026	/fluronapthalene/5F_isomer_61 5F_isomer_61	Charapale, Omkar	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RHF	CBSB1 STO-3G	-881.035265026; Eh

Results 388891-388900 of 402241 (Search time: 0.195 seconds).