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	Acrinathrin_CONF16_gas	Alcamí, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-2034.0909482; Eh
	29-Jun-2025	Acrinathrin_CONF280_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-2033.58700518; Eh
	29-Jun-2025	Acrinathrin_CONF276_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-2033.59170292; Eh
	29-Jun-2025	Acrinathrin_CONF28_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-2033.58562838; Eh
	28-Jan-2026	TSEF14	Garcia Padilla, Eduardo	Orca; 6.1.x; STABLE	Geometry optimization TS	DFT	def2-tzvp(-f); def2/J; def2-TZVP	-1266.27697185036686; Eh
	28-Jan-2026	TSEF15	Garcia Padilla, Eduardo	Orca; 6.1.x; STABLE	Geometry optimization TS	DFT	def2-tzvp(-f); def2/J; def2-TZVP	-1359.49838545240073; Eh
	28-Jan-2026	TSEF11	Garcia Padilla, Eduardo	Orca; 6.1.x; STABLE	Geometry optimization TS	DFT	def2-tzvp(-f); def2/J; def2-TZVP	-1136.93697651313482; Eh
	28-Jan-2026	TSEF13	Garcia Padilla, Eduardo	Orca; 6.1.x; STABLE	Geometry optimization TS	DFT	def2-tzvp(-f); def2/J; def2-TZVP	-1175.06061307631148; Eh
	28-Jan-2026	TSEF12	Garcia Padilla, Eduardo	Orca; 6.1.x; STABLE	Geometry optimization TS	DFT	def2-tzvp(-f); def2/J; def2-TZVP	-1178.46954785026105; Eh
	29-Jun-2025	Allethrin_RR_CONF43_water	Alcamí, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-965.7083817; Eh

Results 381751-381760 of 402241 (Search time: 0.216 seconds).