Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
8-Sep-2023 | dsty-cabc | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RPBE1PBE | 6-31+G(D,P) | -775.782649876; Eh | ||||
8-Sep-2023 | dsty-bccb | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RPBE1PBE | 6-31+G(D,P) | -775.774834382; Eh | ||||
8-Sep-2023 | dsty-caab | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RPBE1PBE | 6-31+G(D,P) | -775.781929231; Eh | ||||
8-Sep-2023 | dsty-caba | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RPBE1PBE | 6-31+G(D,P) | -775.782837666; Eh | ||||
8-Sep-2023 | dsty-bccc | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RPBE1PBE | 6-31+G(D,P) | -775.768729113; Eh | ||||
14-Sep-2023 | /Scaling_factors CH4_(opt-freq)_-_PBE0_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | 6-311++G(2D,2P) | -40.4730601022; Eh | ||||
14-Sep-2023 | /Scaling_factors CO2_(opt-freq)_-_PBE0_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | 6-311++G(2D,2P) | -188.446822015; Eh | ||||
14-Sep-2023 | /Scaling_factors CO_(opt-freq)_-_PBE0_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | 6-311++G(2D,2P) | -113.220219888; Eh | ||||
14-Sep-2023 | /Scaling_factors C2H2_(opt-freq)_-_PBE0_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | 6-311++G(2D,2P) | -77.2507472626; Eh | ||||
14-Sep-2023 | /Scaling_factors Cl2_(opt-freq)_-_PBE0_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | 6-311++G(2D,2P) | -920.083508689; Eh |
Results 391-400 of 444 (Search time: 0.002 seconds).
Discover
Subject
Program name
- 444 Gaussian