Browsing by Title

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:  
Showing results 459 to 478 of 738 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg10-Mar-2021/NEUTRAL 1bpin-HMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XD6-31G(D,P)-490.3876246; Eh
thumbnail.jpeg10-Mar-2021/NEUTRAL 1cdan-HMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XD6-31G(D,P)-791.0807658; Eh
thumbnail.jpeg10-Mar-2021/NEUTRAL 1cpin-HMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XD6-31G(D,P)-682.0614792; Eh
thumbnail.jpeg10-Mar-2021/NEUTRAL 1epin-HMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XD6-31G(D,P)-489.1471187; Eh
thumbnail.jpeg10-Mar-2021/NEUTRAL 2a2dan-HMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XD6-31G(D,P)-1079.70545588; Eh
thumbnail.jpeg10-Mar-2021/NEUTRAL 2a2pin-HMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XD6-31G(D,P)-861.6728786; Eh
thumbnail.jpeg10-Mar-2021/NEUTRAL 2apindan-HMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XD6-31G(D,P)-970.6930014; Eh
thumbnail.jpeg10-Mar-2021/NEUTRAL 2b2dan-HMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XD6-31G(D,P)-1119.0080822; Eh
thumbnail.jpeg10-Mar-2021/NEUTRAL 2b2pin-HMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XD6-31G(D,P)-900.9749634; Eh
thumbnail.jpeg10-Mar-2021/NEUTRAL 2bpindan-HMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XD6-31G(D,P)-1009.9936947; Eh
thumbnail.jpeg10-Mar-2021/NEUTRAL 2c2dan-HMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XD6-31G(D,P)-1310.68445970; Eh
thumbnail.jpeg10-Mar-2021/NEUTRAL 2c2pin-HMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XD6-31G(D,P)-1092.6500133; Eh
thumbnail.jpeg10-Mar-2021/NEUTRAL 2cpindan-HMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XD6-31G(D,P)-1201.6685722; Eh
thumbnail.jpeg10-Mar-2021/NEUTRAL 32pindan-HMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XD6-31G(D,P)-1381.28732634; Eh
thumbnail.jpeg10-Mar-2021/NEUTRAL 33dan-HMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XD6-31G(D,P)-1599.31395644; Eh
thumbnail.jpeg10-Mar-2021/NEUTRAL 33pin-HMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XD6-31G(D,P)-1272.2654775; Eh
thumbnail.jpeg10-Mar-2021/NEUTRAL 3pin2dan-HMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XD6-31G(D,P)-1490.3046394; Eh
Login required23-Jun-2021NH_intermediateSalom, AntoniGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GENECP-1530.16457749; Eh
Login required23-Jun-2021NN_bond_breaking_TSSalom, AntoniGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GENECP-1529.01704125; Eh
thumbnail.jpeg20-Nov-2020O2Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYP6-31G(D,P) GENECP-150.316691773; Eh