Search        

Current filters:
Add filters:

Use filters to refine the search results.

Item hits:
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 B3LYP-MOF-freqMorales, JordiGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPSDD 6-31G** 6-31+G* GEN-3006.00267544; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 B3LYP-OHMorales, JordiGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYPSDD 6-31G** 6-31+G* GEN-3081.83242876; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 B3LYP-15-OH-freqMorales, JordiGaussian; 09; EM64L-G09RevD.01Single point MinimumUB3LYPSDD 6-31G** 6-31+G* GEN-3080.12809963; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 B3LYP-15-MOF-freqMorales, JordiGaussian; 09; EM64L-G09RevD.01Single point MinimumUB3LYPSDD 6-31G** 6-31+G* GEN-3004.33265666; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 B3LYP-OOH-freqMorales, JordiGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPSDD 6-31G** 6-31+G* GEN-3156.96289804; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 B3LYP-15-OHMorales, JordiGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYPSDD 6-31G** 6-31+G* GEN-3080.12809969; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 B3LYP-OH-freqMorales, JordiGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPSDD 6-31G** 6-31+G* GEN-3081.83242884; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 B3LYP-OOHMorales, JordiGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYPSDD 6-31G** 6-31+G* GEN-3156.96289804; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 B3LYP-O-freqMorales, JordiGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPSDD 6-31G** 6-31+G* GEN-3081.16007860; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 B3LYP-MOFMorales, JordiGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYPSDD 6-31G** 6-31+G* GEN-3006.00267538; Eh
Results 1-10 of 16 (Search time: 0.001 seconds).