Browsing by Author Le, Hiep
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 9-Apr-2025 | /blank_reaction A-1 | Le, Hiep | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 04 2022 11:20:24) gamma-only | Frequencies | DFT | - | -120.80901266; eV | |||
 | 9-Apr-2025 | /blank_reaction A-2 | Le, Hiep | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 04 2022 11:20:24) gamma-only | Frequencies | DFT | - | -139.44732428; eV | |||
 | 9-Apr-2025 | /blank_reaction A-3 | Le, Hiep | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 04 2022 11:20:24) gamma-only | Frequencies | DFT | - | -141.18280160; eV | |||
 | 9-Apr-2025 | /blank_reaction A-4 | Le, Hiep | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 04 2022 11:20:24) gamma-only | Frequencies | DFT | - | -141.90747851; eV | |||
 | 9-Apr-2025 | /blank_reaction A-5 | Le, Hiep | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 04 2022 11:20:24) gamma-only | Frequencies | DFT | - | -127.19700250; eV | |||
 | 9-Apr-2025 | /blank_reaction A-6 | Le, Hiep | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 04 2022 11:20:24) gamma-only | Frequencies | DFT | - | -146.01395973; eV | |||
 | 9-Apr-2025 | /blank_reaction A-6a | Le, Hiep | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 10 2023 18:01:49) gamma-only | Frequencies | DFT | - | -145.79527885; eV | |||
 | 9-Apr-2025 | /blank_reaction A-7 | Le, Hiep | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 04 2022 11:20:24) gamma-only | Frequencies | DFT | - | -146.21111152; eV | |||
 | 9-Apr-2025 | /blank_reaction A-TS6 | Le, Hiep | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 10 2023 18:01:49) gamma-only | Frequencies | DFT | - | -145.23807933; eV | |||
 | 15-Nov-2023 | /Cluster_M06 GVL | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM06 | DEF2SVP GEN | -345.339719666; Eh | |||
 | 15-Nov-2023 | /Cluster_M06 I0 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | DEF2TZVP DEF2SVP GEN | -4276.58153606; Eh | |||
 | 15-Nov-2023 | /Cluster_M06 I1 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | DEF2TZVP DEF2SVP GEN | -4082.44552279; Eh | |||
 | 15-Nov-2023 | /Cluster_M06 I10 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | DEF2TZVP DEF2SVP GEN | -4427.82836033; Eh | |||
 | 15-Nov-2023 | /Cluster_M06 I2 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | DEF2TZVP DEF2SVP GEN | -4542.23520912; Eh | |||
 | 15-Nov-2023 | /Cluster_M06 I3 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | DEF2TZVP DEF2SVP GEN | -4542.22829129; Eh | |||
 | 15-Nov-2023 | /Cluster_M06 I4 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | DEF2TZVP DEF2SVP GEN | -4349.31504890; Eh | |||
 | 15-Nov-2023 | /Cluster_M06 I5 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | DEF2TZVP DEF2SVP GEN | -4349.32952917; Eh | |||
 | 15-Nov-2023 | /Cluster_M06 I6 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM06 | DEF2TZVP DEF2SVP GEN | -4349.31737108; Eh | |||
 | 15-Nov-2023 | /Cluster_M06 I7 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM06 | DEF2TZVP DEF2SVP GEN | -4349.30682868; Eh | |||
 | 15-Nov-2023 | /Cluster_M06 I8 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | DEF2TZVP DEF2SVP GEN | -4233.70804293; Eh |