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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Feb-2024 | SP_TS_m_F | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1298.9908915; Eh | |||
 | 28-Feb-2024 | SP_TS_m_CN | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1291.9981078; Eh | |||
 | 28-Feb-2024 | int1_B | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1294.79477722; Eh | |||
 | 28-Feb-2024 | int1_A | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1294.79953901; Eh | |||
 | 28-Feb-2024 | int1_C | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1294.78643906; Eh | |||
 | 28-Mar-2024 | /benchmark R_wb97xd | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | 6-31G(D,P) | -772.540704591; Eh | |||
 | 28-Mar-2024 | /benchmark TS1_mpw1pw91 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UmPW1PW91 | 6-31G(D,P) | -772.569484865; Eh | |||
 | 28-Mar-2024 | /benchmark TS1_wb97xd | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UwB97XD | 6-31G(D,P) | -772.512979475; Eh | |||
 | 28-Mar-2024 | /benchmark P1_b3lyp | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D,P) | -772.843667149; Eh | |||
 | 28-Mar-2024 | /benchmark R_pbe0 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | 6-31G(D,P) | -771.916159673; Eh |
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- 2491 Atomic property
- 2491 Benchmark
- 2491 Dipole
- 2491 Electronic Population
- 2491 QTAIM
- 2491 Quadrupole
- 2491 Reactivity
- 1664 Density functional calculations
- 1523 Homogeneous catalysis
- 968 Water splitting
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