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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6omee19-et3-bpinoh/3h-ptbu3-6omee19-et3-bpinoh-orcasp 3h_ptbu3_6omee19_et3_bpinoh | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2076.43713128; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-18-int7c-boh3/unlig-pdoh2-18-int7c-boh3-orcasp unlig-pdoh2-18-int7c-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1475.73551540; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-30-ts-t2-xb/3w-tbuxphos-30-ts-t2-xb-orcasp 3w-tbuxphos-30-ts-t2-xb-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2308.61683969; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn19-t3/3h-ptbu3-6cn19-t3-orcasp 3h_ptbu3_6cn19_t3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1568.42398236; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-21-t4/9g-pet3-21-t4-orcasp 9g-pet3-21-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1241.40375406; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-15-t2/3t-tbujohnphos-15-t2-opt 3t-tbujohnphos-15-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1958.18817334; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-22-c5/3c-pipr3-22-c5-opt 3c-pipr3-22-c5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1612.52928653; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-98-lpd0/3h-ptbu3-98-lpd0-opt 3h-ptbu3-98-lpd0-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -941.576017249; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-42-p1/3e-pcy3-42-p1-opt 3e-pcy3-42-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2679.23655698; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-71-ts-t4ob-t4-6mps/3w-tbuxphos-71-ts-t4ob-t4-6mps-orcasp 3w-tbuxphos-71-ts-t4ob-t4-6mps-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2461.11692972; Eh |
Results 3451-3460 of 5927 (Search time: 0.005 seconds).