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.
	29-Jun-2025	Fenvalerate_CONF2_gas	Alcamí, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1707.0333423; Eh
	29-Jun-2025	Fenvalerate_CONF3_gas	Alcamí, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1707.032737; Eh
	8-Sep-2025	95__bicyclo_xanthene	Penas, Francesc; Zoubritzky, Lionel	Gaussian; 16; AS64L-G16RevC.02	Geometry optimization Minimum	RwB97XD	GENECP	-1126.71243223; Eh
	2-Sep-2025	/12 12_COOMe_add1	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	DEF2SVP DEF2TZVPP	-1006.4457945; Eh
	2-Sep-2025	/12 12_2COOMe_TS	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization TS	UwB97XD	DEF2SVP DEF2TZVPP	-1196.1716163; Eh
	2-Sep-2025	/12 12_COOMe_TS	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization TS	UwB97XD	DEF2SVP DEF2TZVPP	-1006.3987399; Eh
	2-Sep-2025	/12 12_COOMe	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	DEF2SVP DEF2TZVPP	-1006.4048446; Eh
	29-Jun-2025	Fenvalerate_CONF6_octanol	Alcamí, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1707.0554875; Eh
	29-Jun-2025	Fenvalerate_CONF13_water	Alcamí, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1707.0440756; Eh
	29-Jun-2025	Fenvalerate_CONF12_water	Alcamí, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1707.0440759; Eh

Results 380131-380140 of 402373 (Search time: 0.204 seconds).