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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3o-davephos/3o-davephos-16-t2-h2o/3o-davephos-16-t2-h2o-opt 3o-davephos-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2322.77670988; Eh | |||
 | 26-Jan-2025 | /3o-davephos/3o-davephos-15-t2/3o-davephos-15-t2-opt 3o-davephos-15-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2246.46824416; Eh | |||
 | 26-Jan-2025 | /3o-davephos/3o-davephos-13-t1/3o-davephos-13-t1-opt 3o-davephos-13-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2246.45660827; Eh | |||
 | 26-Jan-2025 | /3o-davephos/3o-davephos-12-ts-rxt-t1/3o-davephos-12-ts-rxt-t1-orcasp 3o-davephos-12-ts-rxt-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2243.93933691; Eh | |||
 | 26-Jan-2025 | /3o-davephos/3o-davephos-14-ts-t1-t2/3o-davephos-14-ts-t1-t2-orcasp 3o-davephos-14-ts-t1-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2243.93646051; Eh | |||
 | 26-Jan-2025 | /3o-davephos/3o-davephos-15-t2/3o-davephos-15-t2-orcasp 3o-davephos-15-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2243.97015666; Eh | |||
 | 26-Jan-2025 | /3o-davephos/3o-davephos-13-t1/3o-davephos-13-t1-orcasp 3o-davephos-13-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2243.94794958; Eh | |||
 | 26-Jan-2025 | /3o-davephos/3o-davephos-10-ts-c3-c4/3o-davephos-10-ts-c3-c4-opt 3o-davephos-10-ts-c3-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2070.69134908; Eh | |||
 | 26-Jan-2025 | /3o-davephos/3o-davephos-08-c3-boh3/3o-davephos-08-c3-boh3-opt 3o-davephos-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2322.80865679; Eh | |||
 | 26-Jan-2025 | /3o-davephos/3o-davephos-11-c4/3o-davephos-11-c4-opt 3o-davephos-11-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2070.71453189; Eh |
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