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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 15-Nov-2023 | /Cluster_PBE0-D3 iPrOH | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RPBE1PBE | DEF2SVP GEN | -193.989049948; Eh | |||
 | 15-Nov-2023 | /Cluster_PBE0-D3 Me2CO | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RPBE1PBE | DEF2SVP GEN | -192.788730717; Eh | |||
 | 15-Nov-2023 | /Cluster_PBE0-D3 MeOH | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBE1PBE | DEF2SVP GEN | -115.499288695; Eh | |||
 | 15-Nov-2023 | /Cluster_PBE0-D3 ML | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBE1PBE | DEF2SVP GEN | -459.496888119; Eh | |||
 | 15-Nov-2023 | /Cluster_PBE0-D3 TS2-3 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RPBE1PBE | DEF2TZVP DEF2SVP GEN | -4540.17976077; Eh | |||
 | 15-Nov-2023 | /Cluster_PBE0-D3 TS5-6 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RPBE1PBE | DEF2TZVP DEF2SVP GEN | -4347.36463020; Eh | |||
 | 15-Nov-2023 | /Cluster_PBE0-D3 TS6-7 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RPBE1PBE | DEF2TZVP DEF2SVP GEN | -4347.35611034; Eh | |||
 | 15-Nov-2023 | /Cluster_PBE0-D3 TS9-10 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RPBE1PBE | DEF2TZVP DEF2SVP GEN | -4425.84225762; Eh | |||
 | 21-Jun-2023 | CMS1-1water-cluster-opt | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP | -11551.02323655; Eh | |||
| 21-Jun-2023 | CMS1-1water-m06-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11554.03482894; Eh | |||
| 21-Jun-2023 | CMS1-1water-pbe0d3-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11551.08744354; Eh | |||
| 21-Jun-2023 | CMS1-1water-tpsshd3-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11557.97200395; Eh | |||
| 21-Jun-2023 | CMS1-2water-cluster-opt | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP | -11627.42506738; Eh | |||
| 21-Jun-2023 | CMS1-2water-m06-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11630.48163728; Eh | |||
| 21-Jun-2023 | CMS1-2water-opt | Vlaisavljevich, Bess | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 01 2018 11:56:12) gamma-only | Geometry optimization | DFT | - | -2956.69437974; eV | |||
| 21-Jun-2023 | CMS1-2water-pbe0d3-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11627.49187394; Eh | |||
| 21-Jun-2023 | CMS1-2water-tpsshd3-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11634.45259849; Eh | |||
| 21-Jun-2023 | CMS1-4water-cluster-opt | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP | -11780.23284482; Eh | |||
| 21-Jun-2023 | CMS1-5water-cluster-opt | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP | -11856.64372231; Eh | |||
| 21-Jun-2023 | CMS1-6water-cluster-opt | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP | -11933.06136997; Eh |