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 | /3r-xphos/3r-xphos-10-ts-c3-c4/3r-xphos-10-ts-c3-c4-orcasp 3r-xphos-10-ts-c3-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2287.30845409; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-08-c3-boh3/3r-xphos-08-c3-boh3-orcasp 3r-xphos-08-c3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2539.30729020; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-11-c4/3r-xphos-11-c4-orcasp 3r-xphos-11-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2287.33226083; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-09-c3/3r-xphos-09-c3-orcasp 3r-xphos-09-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2287.36633641; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-04-ts-c1-c2/3r-xphos-04-ts-c1-c2-opt 3r-xphos-04-ts-c1-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2465.83102276; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-07-ts-c2-c3/3r-xphos-07-ts-c2-c3-opt 3r-xphos-07-ts-c2-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2542.19152095; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-06-c2-h2o/3r-xphos-06-c2-h2o-opt 3r-xphos-06-c2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2542.19308529; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-03-c1/3r-xphos-03-c1-opt 3r-xphos-03-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2465.83322093; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-05-c2/3r-xphos-05-c2-opt 3r-xphos-05-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2465.89080153; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-04-ts-c1-c2/3r-xphos-04-ts-c1-c2-orcasp 3r-xphos-04-ts-c1-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2462.97902866; Eh |
Results 3971-3980 of 5215 (Search time: 0.003 seconds).