Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /9a-cbujohnphos/9a-cbujohnphos-01-rxt/9a-cbujohnphos-01-rxt-opt 9a-cbujohnphos-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1955.74003257; Eh | |||
 | 26-Jan-2025 | /9a-cbujohnphos/9a-cbujohnphos-03-c1/9a-cbujohnphos-03-c1-opt 9a-cbujohnphos-03-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1955.73679572; Eh | |||
 | 26-Jan-2025 | /9a-cbujohnphos/9a-cbujohnphos-05-c2/9a-cbujohnphos-05-c2-opt 9a-cbujohnphos-05-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1955.78388549; Eh | |||
 | 26-Jan-2025 | /9a-cbujohnphos/9a-cbujohnphos-02-ts-rxt-c1/9a-cbujohnphos-02-ts-rxt-c1-orcasp 9a-cbujohnphos-02-ts-rxt-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1953.60655265; Eh | |||
 | 26-Jan-2025 | /9a-cbujohnphos/9a-cbujohnphos-04-ts-c1-c2/9a-cbujohnphos-04-ts-c1-c2-orcasp 9a-cbujohnphos-04-ts-c1-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1953.61569841; Eh | |||
 | 26-Jan-2025 | /9a-cbujohnphos/9a-cbujohnphos-01-rxt/9a-cbujohnphos-01-rxt-orcasp 9a-cbujohnphos-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1953.64055165; Eh | |||
 | 26-Jan-2025 | /9a-cbujohnphos/9a-cbujohnphos-03-c1/9a-cbujohnphos-03-c1-orcasp 9a-cbujohnphos-03-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1953.62158414; Eh | |||
 | 26-Jan-2025 | /3z-adjohnphos/3z-adjohnphos-25-ts-t5-t6/3z-adjohnphos-25-ts-t5-t6-opt 3z-adjohnphos-25-ts-t5-t6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2498.14463828; Eh | |||
 | 26-Jan-2025 | /9a-cbujohnphos/9a-cbujohnphos-00-lpdoh2/9a-cbujohnphos-00-lpdoh2-opt 9a-cbujohnphos-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2789.76783359; Eh | |||
 | 26-Jan-2025 | /3z-adjohnphos/3z-adjohnphos-24-t5/3z-adjohnphos-24-t5-opt 3z-adjohnphos-24-t5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2498.15209186; Eh |
Results 3221-3230 of 5215 (Search time: 0.003 seconds).