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 | absty-ts1 | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | UPBE1PBE | 6-31+G(D,P) | -547.407411741; Eh | |||
 | 8-Sep-2023 | absty-ts2 | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | UPBE1PBE | 6-31+G(D,P) | -547.407403305; Eh | |||
 | 8-Sep-2023 | absty-ts3 | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | UPBE1PBE | 6-31+G(D,P) | -547.407545772; Eh | |||
 | 8-Sep-2023 | acoh | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RPBE1PBE | 6-31+G(D,P) | -228.862692096; Eh | |||
 | 8-Sep-2023 | asty | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RPBE1PBE | 6-31+G(D,P) | -309.307660952; Eh | |||
 | 8-Sep-2023 | b5ldeprot-cis | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UPBE1PBE | 6-31+G(D,P) | -774.663239147; Eh | |||
 | 8-Sep-2023 | b5ldeprot-cis-aab | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UPBE1PBE | 6-31+G(D,P) | -774.661771410; Eh | |||
 | 8-Sep-2023 | b5ldeprot-cis-aac | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UPBE1PBE | 6-31+G(D,P) | -774.662149174; Eh | |||
 | 8-Sep-2023 | b5ldeprot-cis-baa | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UPBE1PBE | 6-31+G(D,P) | -774.661433294; Eh | |||
 | 8-Sep-2023 | b5ldeprot-cis-bab | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UPBE1PBE | 6-31+G(D,P) | -774.651166223; Eh | |||
 | 8-Sep-2023 | b5ldeprot-cis-bac | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UPBE1PBE | 6-31+G(D,P) | -774.655626423; Eh | |||
 | 8-Sep-2023 | b5ldeprot-cis-caa | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UPBE1PBE | 6-31+G(D,P) | -774.662759260; Eh | |||
 | 8-Sep-2023 | b5ldeprot-cis-cab | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UPBE1PBE | 6-31+G(D,P) | -774.661274500; Eh | |||
 | 8-Sep-2023 | b5ldeprot-cis-cac | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UPBE1PBE | 6-31+G(D,P) | -774.663963021; Eh | |||
 | 8-Sep-2023 | b5ldeprot-trans | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UPBE1PBE | 6-31+G(D,P) | -774.666618307; Eh | |||
 | 8-Sep-2023 | b5ldeprot-trans-aab | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UPBE1PBE | 6-31+G(D,P) | -774.666197182; Eh | |||
 | 8-Sep-2023 | b5ldeprot-trans-aac | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UPBE1PBE | 6-31+G(D,P) | -774.669795872; Eh | |||
 | 8-Sep-2023 | b5ldeprot-trans-baa | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UPBE1PBE | 6-31+G(D,P) | -774.667137245; Eh | |||
 | 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 |