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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
26-Jan-2025
/3s-brettphos/3s-brettphos-16-t2-h2o/3s-brettphos-16-t2-h2o-orcasp 3s-brettphos-16-t2-h2o-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2767.72235970; Eh
26-Jan-2025
/3s-brettphos/3s-brettphos-18-t3-boh3/3s-brettphos-18-t3-boh3-orcasp 3s-brettphos-18-t3-boh3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2767.72904274; Eh
26-Jan-2025
/3s-brettphos/3s-brettphos-15-t2/3s-brettphos-15-t2-orcasp 3s-brettphos-15-t2-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2691.46149679; Eh
26-Jan-2025
/3s-brettphos/3s-brettphos-14-ts-t1-t2/3s-brettphos-14-ts-t1-t2-opt 3s-brettphos-14-ts-t1-t2-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2694.46833363; Eh
26-Jan-2025
/3s-brettphos/3s-brettphos-12-ts-rxt-t1/3s-brettphos-12-ts-rxt-t1-opt 3s-brettphos-12-ts-rxt-t1-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2694.46543964; Eh
26-Jan-2025
/3s-brettphos/3s-brettphos-13-t1/3s-brettphos-13-t1-opt 3s-brettphos-13-t1-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2694.48458925; Eh
26-Jan-2025
/3s-brettphos/3s-brettphos-11-c4/3s-brettphos-11-c4-opt 3s-brettphos-11-c4-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2518.73204185; Eh
26-Jan-2025
/3s-brettphos/3s-brettphos-12-ts-rxt-t1/3s-brettphos-12-ts-rxt-t1-orcasp 3s-brettphos-12-ts-rxt-t1-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2691.43140214; Eh
26-Jan-2025
/3s-brettphos/3s-brettphos-14-ts-t1-t2/3s-brettphos-14-ts-t1-t2-orcasp 3s-brettphos-14-ts-t1-t2-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2691.43029015; Eh
26-Jan-2025
/3s-brettphos/3s-brettphos-10-ts-c3-c4/3s-brettphos-10-ts-c3-c4-orcasp 3s-brettphos-10-ts-c3-c4-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2515.74844299; Eh
Results 3891-3900 of 5215 (Search time: 0.003 seconds).
Discover
Author
5064
Ser, Cher Tian
92
Pires-Valverde, Danillo
54
Garcia, Sergio
Method
2532
RPBEPBE
39
DFT
27
ADC(2)
21
CASPT2
20
CASSCF
15
TDDFT
12
RPBE1PBE
12
TDA-FC
1
HF