Browsing by Author Cambeiro, Xacobe
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 8-Sep-2023 | b5ldeprot-trans-bab | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UPBE1PBE | 6-31+G(D,P) | -774.667177175; Eh | |||
 | 8-Sep-2023 | b5ldeprot-trans-bac | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UPBE1PBE | 6-31+G(D,P) | -774.667385964; Eh | |||
 | 8-Sep-2023 | b5ldeprot-trans-caa | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UPBE1PBE | 6-31+G(D,P) | -774.668187424; Eh | |||
 | 8-Sep-2023 | b5ldeprot-trans-cab | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UPBE1PBE | 6-31+G(D,P) | -774.661571771; Eh | |||
 | 8-Sep-2023 | b5ldeprot-trans-cac | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UPBE1PBE | 6-31+G(D,P) | -774.662785733; Eh | |||
 | 8-Sep-2023 | bsty-aa | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UPBE1PBE | 6-31+G(D,P) | -547.481107836; Eh | |||
 | 8-Sep-2023 | bsty-ab | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UPBE1PBE | 6-31+G(D,P) | -547.481417278; Eh | |||
 | 8-Sep-2023 | bsty-ac | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UPBE1PBE | 6-31+G(D,P) | -547.480806757; Eh | |||
 | 8-Sep-2023 | bsty-ba | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UPBE1PBE | 6-31+G(D,P) | -547.481211418; Eh | |||
 | 8-Sep-2023 | bsty-bb | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UPBE1PBE | 6-31+G(D,P) | -547.481211417; Eh | |||
 | 8-Sep-2023 | bsty-bc | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UPBE1PBE | 6-31+G(D,P) | -547.480969524; Eh | |||
 | 8-Sep-2023 | bsty-ca | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UPBE1PBE | 6-31+G(D,P) | -547.481417138; Eh | |||
 | 8-Sep-2023 | bsty-cb | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UPBE1PBE | 6-31+G(D,P) | -547.481107824; Eh | |||
 | 8-Sep-2023 | bsty-cc | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UPBE1PBE | 6-31+G(D,P) | -547.480806899; Eh | |||
 | 7-May-2024 | c3a | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RwB97XD | SDD 6-31G(D,P) GEN | -1084.77357625; Eh | |||
 | 7-May-2024 | c3a-2 | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RwB97XD | SDD 6-31G(D,P) GEN | -1742.76056772; Eh | |||
 | 7-May-2024 | c3a-cp | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RwB97XD | SDD 6-31G(D,P) GEN | -1281.35020371; Eh | |||
 | 7-May-2024 | c3a-iso | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RwB97XD | SDD 6-31G(D,P) GEN | -1742.76913955; Eh | |||
 | 7-May-2024 | c3a-iso-s16 | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RwB97XD | SDD 6-31G(D,P) GEN | -1742.76282606; Eh | |||
 | 7-May-2024 | c3a-iso-s29 | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RwB97XD | SDD 6-31G(D,P) GEN | -1742.76185533; Eh |