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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Feb-2017 | /UO2(2+) Quintet_eta2-UO2(2+)_CAS(4,8)PT2 | Bandeira, Nuno | Molcas; v8.0.14-09-21 | Single point | CASSCF; CASPT2 | ANO-RCC | - | |||
 | 28-Feb-2017 | /UO2(2+) Triplet_CAS(4,8)PT2_single_point | Bandeira, Nuno | Molcas; v8.0.14-09-21 | Single point | CASSCF; CASPT2 | ANO-RCC | - | |||
 | 28-Feb-2017 | /UO2(2+) Triplet_eta2-UO2(2+)_CAS(4,8)PT2 | Bandeira, Nuno | Molcas; v8.0.14-09-21 | Single point | CASSCF; CASPT2 | ANO-RCC | - | |||
 | 28-Feb-2017 | /US2(2+)/S=0 CAS(4,8)PT2_opt_triangular | Bandeira, Nuno | Molcas; v8.0.14-09-21 | Single point | CASSCF; CASPT2 | ANO-RCC | - | |||
 | 28-Feb-2017 | /US2(2+)/S=0 CAS(4,8)PT2_single_point_linear | Bandeira, Nuno | Molcas; v8.0.14-09-21 | Single point | CASSCF; CASPT2 | ANO-RCC | - | |||
 | 28-Feb-2017 | /US2(2+)/S=0 MP2_Optimisation,_linear_molecule | Bandeira, Nuno | Molcas; v8.0.14-09-21 | Single point | HF | ANO-RCC | - | |||
 | 28-Feb-2017 | /US2(2+)/S=1 CAS(4,8)PT2_optimisation_triplet | Bandeira, Nuno | Molcas; v8.0.14-09-21 | Single point | CASSCF; CASPT2 | ANO-RCC | - | |||
 | 28-Feb-2017 | /US2(2+)/S=1 Triplet_CAS(12,13)PT2 | Bandeira, Nuno | Molcas; v8.0.14-09-21 | Single point | CASSCF; CASPT2 | ANO-RCC | - | |||
 | 28-Feb-2017 | /US2(2+)/S=2 CAS(4,8)PT2_quintet_optimisation | Bandeira, Nuno | Molcas; v8.0.14-09-21 | Single point | CASSCF; CASPT2 | ANO-RCC | - | |||
 | 30-Aug-2018 | V | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UBP86 | 6-31g(d); sdd | -1114.53305168; Eh | |||
 | 22-Dec-2017 | vac-O3c_2xMo(V)_2x2 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -472.10047402; eV | |||
 | 22-Dec-2017 | vac-O3c_2xMo(V)_3x2 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -713.15948222; eV | |||
 | 22-Dec-2017 | vac-O3c_2xMo(V)_3x3 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -1074.17185800; eV | |||
 | 22-Dec-2017 | vac-O3c_2xMo5_2x3 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -713.10642456; eV | |||
 | 22-Dec-2017 | Vac-Ot_2xMo(V)-DOS | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -1072.95355319; eV | |||
 | 22-Dec-2017 | vac-Ot_2xMo(V)_2x2 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -473.99689699; eV | |||
 | 22-Dec-2017 | vac-Ot_2xMo(V)_2x3 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -713.10642456; eV | |||
 | 22-Dec-2017 | vac-Ot_2xMo(V)_3x2 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -714.88948272; eV | |||
 | 22-Dec-2017 | vac-Ot_2xMo(V)_3x3 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -1076.11357370; eV | |||
 | 22-Dec-2017 | vac-Ot_Mo(IV)-DOS | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -1072.94702637; eV |