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.
	23-Mar-2025	terbacil_CONF2_water	Pulgar Rubio, Antonio	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1071.2609705; Eh
	23-Mar-2025	terbacil_CONF1_gas	Pulgar Rubio, Antonio	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1071.245265; Eh
	23-Mar-2025	terbacil_CONF3_gas	Pulgar Rubio, Antonio	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1071.245265; Eh
	23-Mar-2025	tebuthiuron_CONF5_water	Pulgar Rubio, Antonio	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1045.3259599; Eh
	22-May-2025	/8 8_I	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RwB97XD	DEF2SVP DEF2TZVPP	-1019.8020812; Eh
	19-Mar-2025	aminocyclopyrachlor_CONF2_water	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1084.66940370; Eh
	19-Mar-2025	aminocyclopyrachlor_CONF3_water	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1084.67032319; Eh
	22-May-2025	/8 8_NBO	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	UwB97XD	DEF2TZVPP	-721.9941222; Eh
	19-Jan-2026	pt_constant_potential_h_3_1_006	Brennan-Pollak, Conor	vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex	Single point	DFT	-	-85.26681559; eV
	19-Jan-2026	pt_constant_potential_h_3_dipole	Brennan-Pollak, Conor	vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex	Geometry optimization	DFT	-	-78.00064133; eV

Results 381261-381270 of 402241 (Search time: 0.202 seconds).