ioChem-BD Browse - Barcelona Supercomputing Center: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Orb.
6-Mar-2026	Hydroamination_S_initial_TS294_0	Matsutani, Satoshi	GRRM; 23	SADDLE	B3LYP	def2svp:pm7)	-5372.816040141241; Eh	-	-
6-Mar-2026	Hydroamination_S_initial_TS337_0	Matsutani, Satoshi	GRRM; 23	SADDLE	B3LYP	def2svp:pm7)	-5372.823179047205; Eh	-	-
6-Mar-2026	Hydroamination_S_initial_TS344_0	Matsutani, Satoshi	GRRM; 23	SADDLE	B3LYP	def2svp:pm7)	-5372.826589063783; Eh	-	-
6-Mar-2026	Hydroamination_S_initial_TS346_0	Matsutani, Satoshi	GRRM; 23	SADDLE	B3LYP	def2svp:pm7)	-5372.820731776330; Eh	-	-
6-Mar-2026	Hydroamination_S_initial_TS243_0	Matsutani, Satoshi	GRRM; 23	SADDLE	B3LYP	def2svp:pm7)	-5372.826693265718; Eh	-	-
6-Mar-2026	Hydroamination_S_initial_TS272_0	Matsutani, Satoshi	GRRM; 23	SADDLE	B3LYP	def2svp:pm7)	-5372.822099043703; Eh	-	-
6-Mar-2026	Hydroamination_S_initial_TS369_0	Matsutani, Satoshi	GRRM; 23	SADDLE	B3LYP	def2svp:pm7)	-5372.813988524203; Eh	-	-
6-Mar-2026	Hydroamination_S_initial_TS271_0	Matsutani, Satoshi	GRRM; 23	SADDLE	B3LYP	def2svp:pm7)	-5372.806469480778; Eh	-	-
6-Mar-2026	/clnanographene/c6h6/sp/test/Cl1_c6h6 Cl1_c6h6	Charapale, Omkar	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	RMN15	CBSB3* 6-311G(2DF,2P)*	-692.2173466; Eh
6-Mar-2026	/clnanographene/Cl3_c54h18.plan Cl3_c54h18.plan	Charapale, Omkar	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RHF	CBSB1 STO-3G	-2526.13411313; Eh

Results 388881-388890 of 402241 (Search time: 0.21 seconds).