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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
8-Mar-2023 | RadicalA_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UmPW1PW91 | 6-31+G(D,P) | -780.579682444; Eh | ||||
8-Mar-2023 | Triene5_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RmPW1PW91 | 6-31+G(D,P) | -780.029470560; Eh | ||||
8-Mar-2023 | Radical13HshiftTS_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UmPW1PW91 | 6-31+G(D,P) | -780.485381665; Eh | ||||
8-Mar-2023 | CationC_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RmPW1PW91 | 6-31+G(D,P) | -780.377955943; Eh | ||||
17-Aug-2023 | FeOxoQuartet_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | GEN | -1625.29166750; Eh | ||||
17-Aug-2023 | TSatoGquartet_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | UB3LYP | GEN | -2406.81219556; Eh | ||||
17-Aug-2023 | aQuartet_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | GEN | -2406.81789256; Eh | ||||
17-Aug-2023 | gDoublet_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | GEN | -2406.90477024; Eh | ||||
17-Aug-2023 | aDoublet_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | GEN | -2406.81766554; Eh | ||||
17-Aug-2023 | gQuartet_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | GEN | -2406.89079055; Eh |
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