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 | /3w-tbuxphos/3w-tbuxphos-69-t4-boh3/3w-tbuxphos-69-t4-boh3-orcasp 3w-tbuxphos-69-t4-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2384.92301943; Eh | |||
 | 26-Jan-2025 | /3p-sphos/3p-sphos-10-ts-c3-c4/3p-sphos-10-ts-c3-c4-orcasp 3p-sphos-10-ts-c3-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2163.17366838; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-00-lpdoh2/3f-pcy2tbu-00-lpdoh2-orcasp 3f-pcy2tbu-00-lpdoh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2492.31033674; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-58-c2alt/3e-pcy3-58-c2alt-orcasp 3e-pcy3-58-c2alt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1883.68896179; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-15-t2/3q-ruphos-15-t2-orcasp 3q-ruphos-15-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2495.61545094; Eh | |||
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-06-c2-h2o/3m-cyjohnphos-06-c2-h2o-opt 3m-cyjohnphos-06-c2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2189.09618481; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-41-p1-boh3/9f-pcpr3-41-p1-boh3-opt 9f-pcpr3-41-p1-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2224.87758519; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-25-ts-t5-t6/3e-pcy3-25-ts-t5-t6-opt 3e-pcy3-25-ts-t5-t6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1962.01330778; Eh | |||
 | 26-Jan-2025 | /3p-sphos/3p-sphos-25-ts-t5-t6/3p-sphos-25-ts-t5-t6-opt 3p-sphos-25-ts-t5-t6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2417.67879411; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-21-t4/9e-pcbu3-21-t4-opt 9e-pcbu3-21-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1474.48478658; Eh |
Results 4081-4090 of 5927 (Search time: 0.007 seconds).