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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 Int3_Ni_B_CCs2 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1446.78402288; Eh | |||
![]() | 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 |
Results 11-20 of 15345 (Search time: 0.003 seconds).
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Subject
- 3466 Conformation analysis
- 3466 N-Oxides
- 3466 Nanostructures
- 3466 Supramolecular chemistry
- 666 1,3-Dipolar cycloaddition
- 666 Allenes
- 666 Gold catalysis
- 666 Regioselectivity
- 588 Copper
- 526 Mechanochemistry
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Method
- 16 TD-FC
- 12 RCAM-B3LYP