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.
	28-Jan-2026	SP_TSEF22	Garcia Padilla, Eduardo	Orca; 6.1.x; STABLE	Single point	DFT	def2-TZVPPD; def2/J	-1273.26378487625834; Eh
	29-Jun-2025	Acrinathrin_CONF263_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-2033.58801744; Eh
	29-Jun-2025	Acrinathrin_CONF273_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-2033.59204849; Eh
	29-Jun-2025	Acrinathrin_CONF260_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-2033.58790012; Eh
	29-Jun-2025	Acrinathrin_CONF264_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-2033.58674839; Eh
	29-Jun-2025	Acrinathrin_CONF27_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-2033.58541871; Eh
	28-Jan-2026	TSEF17	Garcia Padilla, Eduardo	Orca; 6.1.x; STABLE	Geometry optimization TS	DFT	def2-tzvp(-f); def2/J; def2-TZVP	-1290.85531667104033; Eh
	28-Jan-2026	TSEF16	Garcia Padilla, Eduardo	Orca; 6.1.x; STABLE	Geometry optimization TS	DFT	def2-tzvp(-f); def2/J; def2-TZVP	-1212.20090761423467; Eh
	28-Jan-2026	TSEF18	Garcia Padilla, Eduardo	Orca; 6.1.x; STABLE	Geometry optimization TS	DFT	def2-tzvp(-f); def2/J; def2-TZVP	-1195.74085025231329; Eh
	29-Jun-2025	Allethrin_RR_CONF50_octanol	Alcamí, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-965.7188869; Eh

Results 381091-381100 of 402241 (Search time: 0.191 seconds).