Search
Add filters:
Use filters to refine the search results.
- previous
- 1
- next
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
9-Nov-2022 | IM3 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RPBE1PBE | DEF2SVP | -1361.21653932; 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 TS9-10 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RPBE1PBE | DEF2TZVP DEF2SVP GEN | -4425.84225762; 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 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 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 GVL | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RPBE1PBE | DEF2SVP GEN | -345.178346513; Eh | ||||
2-Mar-2023 | Cl- | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RPBE1PBE | DEF2SVPP | -460.037593670; Eh | ||||
14-Sep-2023 | /Vanillin_benchmark Vanillin_(freq)_-_PBE0_6-311++G(2d,2p)_-_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RPBE1PBE | 6-311++G(2D,2P) | -534.883787893; Eh |
Results 1-10 of 10 (Search time: 0.001 seconds).
Discover
Subject