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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
21-Jun-2019 | /Pinacolato TS4after2 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1446.79026117; Eh | ||||
21-Jun-2019 | /Pinacolato TS4-after | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1446.79207287; Eh | ||||
21-Jun-2019 | /Pinacolato TS4C_B | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -1446.74562497; Eh | ||||
21-Jun-2019 | /Pinacolato benzofuran2 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311G** | -383.762669728; Eh | ||||
21-Jun-2019 | /Pinacolato Prev_benzofuran2 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1713.56545359; Eh | ||||
21-Jun-2019 | /Pinacolato TS1_benzofuran2 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -1713.52611512; Eh | ||||
11-Feb-2022 | Me2PhSiH_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | DEF2TZVP GEN | -601.769459; Eh | ||||
11-Feb-2022 | HNSi_s_v1 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GEN | -1476.00649053; Eh | ||||
11-Feb-2022 | HNSi_s_v2 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GEN | -1476.00324422; Eh | ||||
11-Feb-2022 | HNSi_s_v2_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | DEF2TZVP GEN | -1476.4070494; Eh |
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- 224 Nickel
- 152 Reaction mechanisms
- 104 Copper
- 96 Borylation
- 86 Halides
- 80 Benzofuran
- 80 Diboron activation
- 73 Structure-activity relationships
- 62 Alcohols
- 62 Aluminum
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