ioChem-BD Browse - Barcelona Supercomputing Center: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
13-Mar-2025	fomesafen_CONF21_octanol	Pulgar Rubio, Antonio	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-2296.9204555; Eh
15-Jul-2025	CH3_revDSD-PBEP86-D4_2021_def2-TZVP__opt	Mulks, Florian	Orca; 6.0.0; RELEASE	Geometry optimization	DFT	-	-39.71025707046534; Eh
28-Aug-2017	000121431	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1152.07243360; Eh
28-Aug-2017	000121415	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1226.50989153; Eh
28-Aug-2017	000121407	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-763.941854750; Eh
28-Aug-2017	000121412	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-849.377686663; Eh
28-Aug-2017	000121406	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-613.964267387; Eh
28-Aug-2017	000121476	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-962.352841221; Eh
2-Sep-2017	000154861	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-878.648547882; Eh
2-Sep-2017	000154849	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-816.291109270; Eh

Results 3551-3560 of 402241 (Search time: 0.008 seconds).