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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-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 | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UPBE1PBE | 6-31+G(D,P) | -774.663239147; 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 | 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 | chf2 | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UPBE1PBE | 6-31+G(D,P) | -238.096821219; 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-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-bc | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UPBE1PBE | 6-31+G(D,P) | -547.480969524; Eh |
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