Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 3-May-2019 | bp86-Ru-2-H2O-II-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RBP86 | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -1877.87350192; Eh | |||
 | 3-May-2019 | bp86-Ru-2-H2O-III-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UBP86 | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -1877.69144733; Eh | |||
 | 3-May-2019 | Ru-7-O5 | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -1784.11949491; Eh | |||
 | 3-May-2019 | b3lyp-Ru-9-OOHREDOXED-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RB3LYP | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -2059.22985936; Eh | |||
 | 3-May-2019 | tpssh-Ru-9-OOH | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -2059.19933430; Eh | |||
 | 10-Aug-2020 | GeCo4-Eo-b3lyp-ls-pcmb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -11223.6237092; Eh | |||
 | 3-May-2019 | tpssh-Ru-2-H2O-III-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -1877.66699071; Eh | |||
 | 10-Aug-2020 | GeCo4-Evac-b3lyp-hs-pcmb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -11148.5195613; Eh | |||
 | 3-May-2019 | b3lyp-Ru-9-OOH-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -2059.07501721; Eh | |||
 | 3-May-2019 | b3lyp-Ru-9-OOHREDOXED | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RB3LYP | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -2059.22985936; Eh |
Results 2901-2910 of 2970 (Search time: 0.004 seconds).
Discover
Subject
Calculation type