Browsing by Subject Melanine
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
2-Oct-2021 | /cyc/ox1 s_cyc_34_34_1_011-000 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.7089495; Eh | ||||
2-Oct-2021 | /cyc/ox1 s_cyc_34_34_1_101-000 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.7065543; Eh | ||||
2-Oct-2021 | /cyc/ox1 s_cyc_34_34_1_110-000 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.7161089; Eh | ||||
2-Oct-2021 | /cyc/ox1 s_cyc_34_43_1_000-011 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.7099584; Eh | ||||
2-Oct-2021 | /cyc/ox1 s_cyc_34_43_1_000-101 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.704163; Eh | ||||
2-Oct-2021 | /cyc/ox1 s_cyc_34_43_1_000-110 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.7006572; Eh | ||||
2-Oct-2021 | /cyc/ox1 s_cyc_34_45_1_000-1x1 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6588349; Eh | ||||
2-Oct-2021 | /cyc/ox1 s_cyc_34_45_1_011-0x0 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6800562; Eh | ||||
2-Oct-2021 | /cyc/ox1 s_cyc_34_45_1_101-0x0 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6712629; Eh | ||||
2-Oct-2021 | /cyc/ox1 s_cyc_34_45_1_110-0x0 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6712576; Eh | ||||
2-Oct-2021 | /cyc/ox1 s_cyc_34_54_1_000-1x1 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6479177; Eh | ||||
2-Oct-2021 | /cyc/ox1 s_cyc_34_54_1_011-0x0 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6662578; Eh | ||||
2-Oct-2021 | /cyc/ox1 s_cyc_34_54_1_101-0x0 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6687525; Eh | ||||
2-Oct-2021 | /cyc/ox1 s_cyc_34_54_1_110-0x0 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6531311; Eh | ||||
2-Oct-2021 | /cyc/ox1 s_cyc_34_67_1_000-11x | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6516224; Eh | ||||
2-Oct-2021 | /cyc/ox1 s_cyc_34_67_1_011-00x | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6723057; Eh | ||||
2-Oct-2021 | /cyc/ox1 s_cyc_34_67_1_101-00x | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6741001; Eh | ||||
2-Oct-2021 | /cyc/ox1 s_cyc_34_67_1_110-00x | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6612349; Eh | ||||
2-Oct-2021 | /cyc/ox1 s_cyc_34_76_1_000-11x | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6521676; Eh | ||||
2-Oct-2021 | /cyc/ox1 s_cyc_34_76_1_011-00x | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6793637; Eh |