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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 28-Nov-2024 | K | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -2852.19638990; Eh | |||
![]() | 27-Feb-2018 | K-Br-C4-0THF-I5 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | 6-311++g** | -2435.59613164; Eh | |||
![]() | 27-Feb-2018 | K-Br-C4-0THF-I6 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2435.64373729; Eh | |||
![]() | 27-Feb-2018 | K-Br-C4-0THF-TS2 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2435.58313565; Eh | |||
![]() | 27-Feb-2018 | K-Br-C4-1THF-I5 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2668.07171164; Eh | |||
![]() | 27-Feb-2018 | K-Br-C4-1THF-I6 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2668.17836549; Eh | |||
![]() | 27-Feb-2018 | K-Br-C4-1THF-TS2 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2668.05886947; Eh | |||
![]() | 27-Feb-2018 | K-Br-C4-2THF-I5 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | 6-311++g** | -2900.54288934; Eh | |||
![]() | 27-Feb-2018 | K-Br-C4-2THF-I6 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | 6-311++g** | -2900.65004166; Eh | |||
![]() | 27-Feb-2018 | K-Br-C4-2THF-TS2 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2900.52901050; Eh | |||
![]() | 27-Feb-2018 | K-Br-C4-3THF-I5 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | 6-311++g** | -3133.01227478; Eh | |||
![]() | 27-Feb-2018 | K-Br-C4-3THF-I6 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | 6-311++g** | -3133.11537137; Eh | |||
![]() | 27-Feb-2018 | K-Br-C4-3THF-TS2 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | 6-311++g** | -3132.99763403; Eh | |||
![]() | 27-Feb-2018 | K-Br-C5-0THF-I5 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2474.91759832; Eh | |||
![]() | 27-Feb-2018 | K-Br-C5-0THF-I6 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2474.95650276; Eh | |||
![]() | 27-Feb-2018 | K-Br-C5-0THF-TS2 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2474.89223764; Eh | |||
![]() | 27-Feb-2018 | K-Br-C5-1THF-I5 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | 6-311++g** | -2707.38600593; Eh | |||
![]() | 27-Feb-2018 | K-Br-C5-1THF-I6 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2707.42492804; Eh | |||
![]() | 27-Feb-2018 | K-Br-C5-1THF-TS2 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2707.36556973; Eh | |||
![]() | 27-Feb-2018 | K-Br-C5-2THF-I5 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2939.85866596; Eh |