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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 | 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 | FeOHanionradical_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | GEN | -1626.04911249; Eh | ||||
17-Aug-2023 | aDoubletOther_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | GEN | -2406.82123865; Eh | ||||
17-Aug-2023 | FeOHtriplet_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | GEN | -1625.94442159; Eh | ||||
17-Aug-2023 | FeOHsinglet_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | GEN | -1625.92612642; Eh |
Results 1-8 of 8 (Search time: 0.001 seconds).